[ CAS No. 195447-79-1 ] {[proInfo.proName]}

Name: 195447-79-1|3-Fluoro-5-(trifluoromethyl)phenylacetic Acid|98%
Brand: Ambeed
SKU: A803257
Price: 13.0 USD
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3d Animation Molecule Structure of 195447-79-1

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Quality Control of [ 195447-79-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 195447-79-1 ]

SDS Specification

Alternatived Products of [ 195447-79-1 ]

Product Details of [ 195447-79-1 ]

CAS No. :	195447-79-1	MDL No. :	MFCD00061188
Formula :	C₉H₆F₄O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LQIBHDUPSIQRPV-UHFFFAOYSA-N
M.W :	222.14	Pubchem ID :	2759172
Synonyms :

Calculated chemistry of [ 195447-79-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.95
TPSA :	37.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.85

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.345 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.357 mg/ml ; 0.00161 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.0995 mg/ml ; 0.000448 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Safety of [ 195447-79-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 195447-79-1 ]

* 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 [ 195447-79-1 ]

[ 195447-79-1 ] Synthesis Path-Downstream 1~14

1
[ 67-56-1 ]
[ 195447-79-1 ]
[ 955036-78-9 ]

Yield	Reaction Conditions	Operation in experiment
100%	With hydrogenchloride; In water; for 2.5h;Heating / reflux;	Example 12 Synthesis of Ester Precursors to Compounds of Formula II Methyl 3-fluoro-5-trifluorophenylacetate A mixture of <strong>[195447-79-1]3-Fluoro-5-trifluoromethyl-phenylacetic acid</strong> (4.72 g, 21.2 mmol) and concentrated HCl (1.2 mL) in MeOH (50 mL) was refluxed for 2.5 h, then concentrated in vacuo. The residue was partitioned between 100 mL of EtOAc and washed sequentially with 0.5N aqueous NaOH (30 mL), 2% NaHCO3 solution (30 mL), and brine (30 mL). The EtOAc layer was dried (Na2SO4), filtered, and concentrated to provide 5.01 g (quantitative) of methyl 3-fluoro-5-trifluoromethyl-phenylaceiate as a colorless oil: 1H NMR (CDCl3, 300 MHz) delta 3.69 (s, 2H), 3.73 (s, 3H), 7.21-7.73 (m, 3H).

Reference： [1]Patent: US2007/293548,2007,A1 .Location in patent: Page/Page column 67

2
[ 195447-79-1 ]
[ 955038-21-8 ]

Yield	Reaction Conditions	Operation in experiment
94%		Example 13 Synthesis of Aldehyde Precursors to Compounds of Formula II 3-Fluoro-5-trifluoromethyl-phenylacetaldehyde To a solution of 5.0 g (21.2 mmol) of methyl-3-fluoro-5-trifluorophenylacetate in 21.2 mL of CH2Cl2 and 10.6 mL of hexane, cooled to -70 C. in an argon atmosphere, was added 17.0 mL (25.4 mmol) of a 1.5M solution of DIBAL-H in toluene over approximately two minutes. The mixture was allowed to warm to -50 C. over 1 h, and 21.2 mL of MeOH was added, followed by 14 mL of 6 N HCl and 21.2 mL of H2O. The mixture was extracted with EtOAc, and the EtOAc layer was washed sequentially with H2O and brine, dried (MgSO4), filtered, and concentrated. The residue was purified by silica gel chromatography (¼ EtOAc/hexane) to provide 4.10 g (94%) of product as a colorless oil: 1H NMR (CDCl3) delta 3.82 (s, 2H), 7.11-7.31 (m, 3H), 9.80 (s, 1H).

Reference： [1]Patent: US2007/293548,2007,A1 .Location in patent: Page/Page column 68

3
[ 195447-79-1 ]
[ 100-51-6 ]
[ 1182351-34-3 ]

Yield	Reaction Conditions	Operation in experiment
		Example 25; Synthesis of {3-[4-(2,2-Dimethyl-propionylamino)-2-(2,2,2-trifluoro-ethylsulfanylmethyl)-phenoxy]-5-trifluoromethyl-phenyl}-acetic acid (Compound 32)To benzyl alcohol (1.1 g, 10 mmol) in NMP (20 mL) was added sodium hydride (60% in mineral oil; 0.44 g, 11 mmol), and the mixture was stirred for 30 minutes at room temperature. The mixture was then added to a vial containing <strong>[195447-79-1]3-fluoro-5-(trifluoromethyl)phenylacetic acid</strong> (1 g, 4.5 mmol), and the reaction was stirred at 120 C. for 3 hours. Acidic work-up gave (3-benzyloxy-5-trifluoromethyl-phenyl)-acetic acid the title compound.

Reference： [1]Patent: US2010/4331,2010,A1 .Location in patent: Page/Page column 16

4
[ 195447-79-1 ]
5-(2,3-dihydro-1H-indol-5-yl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine dihydrochloride [ No CAS ]
[ 1337531-89-1 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7193 - 7207

5
[ 195447-79-1 ]
2-(3-fluoro-5-(trifluoromethyl)phenyl)-1-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolin-1-yl)ethanone [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 1426 - 1441

6
[ 195447-79-1 ]
1-(5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)indolin-1-yl)-2-(3-fluoro-5-(trifluoromethyl)phenyl)ethanone [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 1426 - 1441

7
[ 22190-33-6 ]
[ 195447-79-1 ]
1-(5-bromoindolin-1-yl)-2-(3-fluoro-5-(trifluoromethyl)phenyl)ethanone [ No CAS ]