209991-62-8|3,4,5-Trifluorophenylacetic acid| Ambeed

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Quality Control of [ 209991-62-8 ] Purity: 97% SDS Specification

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Product Details of [ 209991-62-8 ]

CAS No. :	209991-62-8
Formula :	C₈H₅F₃O₂
M.W :	190.12
SMILES Code :	O=C(O)CC1=CC(F)=C(F)C(F)=C1
MDL No. :	MFCD00083532
InChI Key :	PQGPUBAARWWOOP-UHFFFAOYSA-N
Pubchem ID :	2777952

Safety of [ 209991-62-8 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H312-H315-H319-H332-H335
Precautionary Statements:	P261-P280-P305+P351+P338

Computational Chemistry of [ 209991-62-8 ] Show Less

Physicochemical Properties

Num. heavy atoms	13
Num. arom. heavy atoms	6
Fraction Csp3	0.12
Num. rotatable bonds	2
Num. H-bond acceptors	5.0
Num. H-bond donors	1.0
Molar Refractivity	37.86
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	37.3 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.42
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	1.69
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.99
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.94
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.83
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.37

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.29
Solubility	0.968 mg/ml ; 0.00509 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.09
Solubility	1.55 mg/ml ; 0.00816 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.02
Solubility	0.183 mg/ml ; 0.000964 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.26 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.56

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.6

Application In Synthesis of [ 209991-62-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 209991-62-8 ]

[ 209991-62-8 ] Synthesis Path-Downstream 1~35

1
[ 209991-62-8 ]
[ 953-91-3 ]
C₁₄H₁₅F₃O₂ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 3262 - 3265.

2
[ 209991-62-8 ]
C₂₇H₃₂F₃N₃O₂ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 3262 - 3265.

3
[ 209991-62-8 ]
C₈H₄ClF₃O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; In dichloromethane; for 4h;Reflux;	General procedure: SOCl2 (1.65 mL) was added to a solution of benzoic or phenylaceticacid derivatives (2 mmol) in dry CH2Cl2 (1.65 mL), and thesuspension was refluxed for 4 h. The resulting solution was evaporated,the residue was dissolved in dry acetone (10 mL) and 3-(4-aminophenyl)-7-hydroxy-coumarin 4 (0.51 g, 2 mmol) was added.The mixture was refluxed with anhydrous K2CO3 (1.104 g, 8 mmol)for 4 h. Acetone was removed under reduced pressure and coldwater (20 mL) was added. 3 N HCl was added until the solutionbecame acidic. The resulting precipitate was filtered, washed withwater and recrystallized from methanol or ethanol to give thedesired products 5a-k.

References: [1]Patent: EP1191008,2002,A1 .Location in patent: Page 68.
[2]Chemical Biology and Drug Design,2016,vol. 87,p. 233 - 238.
[3]European Journal of Medicinal Chemistry,2017,vol. 128,p. 79 - 87.
[4]Chemical Biology and Drug Design,2017,vol. 90,p. 156 - 161.
[5]Biomolecules,2020,vol. 10.

4
[ 238743-47-0 ]
[ 209991-62-8 ]

Yield	Reaction Conditions	Operation in experiment
		An emulsion of 0.06mol, 13.1g ethyl 3,4,5-trifluorophenylacetate and 100ml 1.35M aqueous NaOH solution (5.4g, 0.135mol, 2eq) is refluxed for 3h. 4 equivalents HCl (diluted aqueous solution) are added after cooling to room temperature. The white precipitate of 3,4,5-trifluorophenylacetic acid (8.7g) is filtered off and recrystallized from hexane (7.7g) (melting point: 100C).

References: [1]Patent: EP1484304,2004,A1 .Location in patent: Page 9.

5
[ 209991-62-8 ]
[ 106-95-6 ]
[ 1123192-11-9 ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLES 107, 108, 109 AND 110; Synthesis of (6R,8S)-2-{(E)-2-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]vinyl}-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol, (6S,8R)-2-{(E)-2-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]vinyl}-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol, (6S,8S)-2-{(E)-2-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]vinyl}-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol and (6R,8R)-2-{(E)-2-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]vinyl}-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol Synthesis of 2-(3,4,5-trifluorophenyl)-4-pentenoic acidn-Butyl lithium (7.89 mL; 2.66 M solution in hexane) was added to a solution of <strong>[209991-62-8]3,4,5-trifluorophenylacetic acid</strong> (2 g) in THF (50 mL) at -78 C. The reaction solution was stirred at -78 C. for 20 minutes. Then, the reaction solution was heated to 0 C. and further stirred for 30 minutes. Allyl bromide (0.999 mL) was added dropwise to the reaction solution, and the reaction solution was stirred at room temperature for three hours. A 1 N sodium hydroxide solution and diethyl ether were added to the reaction solution, and the aqueous layer was separated. 5 N hydrochloric acid and ethyl acetate were added to the resulting aqueous layer, and the organic layer was separated. The resulting organic layer was washed with brine, dried over anhydrous magnesium sulfate and then concentrated under reduced pressure. The residue was purified by silica gel column chromatography (elution solvent: heptane-ethyl acetate system) to obtain 1.45 g of the title compound. The property values of the compound are as follows.1H-NMR (CDCl3) δ (ppm): 2.44-2.52 (m, 1H), 2.72-2.81 (m, 1H), 3.58 (t, J=7.6 Hz, 1H), 5.03-5.10 (m, 2H), 5.60-5.71 (m, 1H), 6.90 (dd, J=8.4, 6.4 Hz, 2H).

References: [1]Patent: US2009/62529,2009,A1 .Location in patent: Page/Page column 92.

6
[ 209991-62-8 ]
[ 501-53-1 ]
[ 1123191-96-7 ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; triethylamine; In dichloromethane; at 0℃; for 0.583333h;	EXAMPLES 103 AND 104; Synthesis of (7S,8S)-2-{(E)-2-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]vinyl}-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-ol and (7R,8R)-2-{(E)-2-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]vinyl}-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-ol Synthesis of benzyl (3,4,5-trifluorophenyl)acetateTriethylamine (0.808 mL) and benzyl chloroformate (0.752 mL) were sequentially added dropwise to a solution of <strong>[209991-62-8]3,4,5-trifluorophenylacetic acid</strong> (1 g) in methylene chloride (15 mL) at 0 C., and the reaction solution was stirred at 0 C. for five minutes. DMAP (64.4 mg) was added to the reaction solution which was then stirred at 0 C. for 30 minutes. Ethyl acetate and saturated sodium bicarbonate water were added to the reaction solution, and the organic layer was separated. The resulting organic layer was washed with brine, dried over anhydrous magnesium sulfate and then concentrated under reduced pressure. The residue was purified by silica gel column chromatography (elution solvent: heptane-ethyl acetate system) to obtain 1.43 g of the title compound. The property values of the compound are as follows.1H-NMR (CDCl3) δ (ppm): 3.59 (s, 2H), 5.14 (s, 2H), 6.90 (dd, J=8.0, 6.4 Hz, 2H), 7.29-7.38 (m, 5H), 3.83 (s, 3H), 3.89 (s, 3H), 6.44 (s, 1H), 6.95 (brs, 1H), 7.04 (d, J=1.6 Hz, 1H), 7.07 (dd, J=8.0, 1.6 Hz, 1H), 7.20 (t, J=8.8 Hz, 2H), 7.28 (d, J=8.0 Hz, 1H), 7.78 (d, J=1.2 Hz, 1H), 7.83 (s, 1H), 8.09 (dd, J=8.8, 5.2 Hz, 2H).

References: [1]Patent: US2009/62529,2009,A1 .Location in patent: Page/Page column 89-90.

7
[ 209991-62-8 ]
[ 944915-75-7 ]
[ 1191255-40-9 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 5114 - 5118.

8
[ 209991-62-8 ]
[ 949560-37-6 ]

Yield	Reaction Conditions	Operation in experiment
		Synthesis of 1-amino-3-(3,4,5-trifluorophenyl)piperidin-2-one 6.6 g of the title compound was obtained from <strong>[209991-62-8]3,4,5-trifluorophenylacetic acid</strong> (11 g) according to the method in Examples 20 and 21. The property value of the compound is as follows. ESI-MS; m/z 245 [M++H].

References: [1]Patent: EP2181992,2010,A1 .

9
[ 209991-62-8 ]
[ 107-04-0 ]
[ 949167-77-5 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; n-butyllithium; In tetrahydrofuran; hexane; ethyl acetate;	Synthesis of 4-chloro-2-(3,4,5-trifluorophenyl)butyric acid A 2.66 M solution of butyl lithium in hexane (20 mL) was added to a solution of <strong>[209991-62-8]3,4,5-trifluorophenylacetic acid</strong> (5.00 g) in THF (150 mL) in a nitrogen atmosphere at -78C, and the reaction solution was stirred at -78C for 20 minutes. The reaction solution was further stirred at 0C for one hour. Then, 1-bromo-2-chloroethane (2.2 mL) was added at 0C, and the reaction solution was stirred at room temperature for 14 hours. Ethyl acetate and 1 N hydrochloric acid were added to the reaction solution, and the organic layer was separated. The resulting organic layer was washed with a saturated sodium chloride solution. The resulting organic layer was dried over magnesium sulfate and then concentrated under reduced pressure. The residue was purified by silica gel column chromatography (elution solvent: heptane-ethyl acetate system) to obtain 4.54 g of the title compound. The property values of the compound are as follows. 1H-NMR (CDCl3) δ (ppm): 2.13-2.22 (m, 1H), 2.45-2.54 (m, 1H), 3.36 (ddd, J=11.6, 8.4, 4.8Hz, 1H), 3.58 (ddd, J=11.6, 6.4, 5.2Hz, 1H), 3.89 (dd, J=7.6, 7.6Hz, 1H), 6.94-7.02 (m, 2H).
		A 2.66 M solution of butyl lithium in hexane (20 mL) was added to a solution of <strong>[209991-62-8]3,4,5-trifluorophenylacetic acid</strong> (5.00 g) in THF (150 mL) in a nitrogen atmosphere at -78 C., and the reaction solution was stirred at -78 C. for 20 minutes. The reaction solution was further stirred at 0 C. for one hour. Then, 1-bromo-2-chloroethane (2.2 mL) was added at 0 C., and the reaction solution was stirred at room temperature for 14 hours. Ethyl acetate and 1 N hydrochloric acid were added to the reaction solution, and the organic layer was separated. The resulting organic layer washed with a saturated sodium chloride solution. The resulting organic layer was dried over magnesium sulfate and then concentrated under reduced pressure. The residue was purified by silica gel column chromatography (elution solvent: heptane-ethyl acetate system) to obtain 4.54 g of the title compound. The property values of the compound are as follows. 1H-NMR (CDCl3) δ (ppm): 2.13-2.22 (m, 1H), 2.45-2.54 (m, 1H), 3.36 (ddd, J=11.6, 8.4, 4.8 Hz, 1H), 3.58 (ddd, J=11.6, 6.4, 5.2 Hz, 1H), 3.89 (dd, J=7.6, 7.6 Hz, 1H), 6.94-7.02 (m, 2H).

References: [1]Patent: EP2181992,2010,A1 .
[2]Patent: US2007/219181,2007,A1 .Location in patent: Page/Page column 114-115.

10
[ 209991-62-8 ]
[ 109-70-6 ]
[ 949166-97-6 ]

Yield	Reaction Conditions	Operation in experiment
68%		To a solution of (3,4,5-trifluorophenyl)acetic acid (561 mg, 2.95 mmol) in THF (12 mL) was added dropwise n-butyllithium 1.6 M hexane solution (3.69 mL, 5.90 mmol) at - 78C, and the mixture was stirred under ice-cooling for 1 hr. 1-Bromo-3-chloropropane (0.305 mL, 3.10 mmol) was added, and the mixture was stirred at room temperature for 16 hr. The reaction mixture was extracted with 1 M aqueous sodium hydroxide solution. The extract was acidified with 3 M hydrochloric acid, and extracted with ethyl acetate. The organic layer was washed with saturated brine, dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure. The obtained residue was purified by silica gel column chromatography (ethyl acetate/hexane=20/80 - 50/50) to give the title compound as a colorless oil (0.535 g, 68%). 1H NMR (CDCl3) δ: 1.60 - 2.01 (3 H, m), 2.11 - 2.27 (1 H, m), 3.41 - 3.62 (3 H, m), 6.86 - 7.06 (2 H, m).

References: [1]Patent: EP2455380,2012,A1 .Location in patent: Page/Page column 74.

11
[ 209991-62-8 ]
[ 1262106-25-1 ]

References: [1]Patent: EP2455380,2012,A1 .

12
[ 209991-62-8 ]
[ 1262106-94-4 ]

References: [1]Patent: EP2455380,2012,A1 .

13
[ 209991-62-8 ]
[ 1262106-34-2 ]

References: [1]Patent: EP2455380,2012,A1 .

14
[ 209991-62-8 ]
C₅₂H₆₅Cl₂N₄O₁₈P₂Pol [ No CAS ]
C₆₀H₆₈Cl₂F₃N₄O₁₉P₂Pol [ No CAS ]

References: [1]Chemical Communications,2015,vol. 51,p. 8014 - 8016.

15
[ 209991-62-8 ]
7-hydroxy-3-(3,4,5-trifluorophenyl)coumarin [ No CAS ]

References: [1]Chemical Biology and Drug Design,2016,vol. 87,p. 233 - 238.

16
[ 209991-62-8 ]
3-(3,4,5-trifluorophenyl)coumarin-7-O-sulfamate [ No CAS ]

References: [1]Chemical Biology and Drug Design,2016,vol. 87,p. 233 - 238.

17
[ 209991-62-8 ]
3-{4-[2-(3,4,5-trifluorophenyl)acetylamino]phenyl}coumarin-7-O-sulfamate [ No CAS ]

References: [1]European Journal of Medicinal Chemistry,2017,vol. 128,p. 79 - 87.

18
[ 209991-62-8 ]
7-hydroxy-3-{4-[2-(3,4,5-trifluorophenyl)acetylamino]phenyl}coumarin [ No CAS ]

References: [1]European Journal of Medicinal Chemistry,2017,vol. 128,p. 79 - 87.

19
[ 209991-62-8 ]
C₁₆H₁₄F₃NO₂ [ No CAS ]

References: [1]Chemical Biology and Drug Design,2017,vol. 90,p. 156 - 161.

20
[ 209991-62-8 ]
C₁₆H₁₅F₃N₂O₄S [ No CAS ]

References: [1]Chemical Biology and Drug Design,2017,vol. 90,p. 156 - 161.

21
1-(2,2,2-trichloroethyl)-3,4,5-trifluorobenzene [ No CAS ]
[ 209991-62-8 ]

Yield	Reaction Conditions	Operation in experiment
187 g	With sulfuric acid; In water; toluene; at 90 - 100℃; for 8h;Inert atmosphere;	2L three bottles, Under nitrogen protection, Add 600 g of 17% aqueous sulfuric acid solution. Heated to 90-100 C. A solution of 300 g of intermediate 1- (2,2,2-trichloroethyl) -3,4,5-trifluorobenzene and 200 g of toluene was added dropwise. After dripping, the incubation reaction was carried out for 8 hours. The reaction is complete. The system will drop into the ice water quenching. Filtered, washed with water and dried to obtain crude product (332 g). Toluene was recrystallized to give pure 3,4,5-trifluorobenzoic acid (187.0 g) HPLC purity greater than 99 wt%.

References: [1]Patent: CN106928044,2017,A .Location in patent: Paragraph 0094; 0095; 0097.

22
[ 27757-85-3 ]
[ 209991-62-8 ]
[ 7188-38-7 ]
[ 28809-07-6 ]
C₃₀H₃₁F₃N₂O₅S [ No CAS ]