2-(Trifluoromethyl)benzenepropanoic acid

C₁₀H₉F₃O₂CAS 94022-99-8218.18 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₁₀H₉F₃O₂
Molar mass: 218.18 g/mol
Exact mass: 218.0555 Da
logP: 2.72Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3

Identifiers

CAS number

94022-99-8

SMILES

O=C(O)CCc1ccccc1C(F)(F)F

InChIKey

YTDVNFDGHHHPEE-UHFFFAOYSA-N

InChI

InChI=1S/C10H9F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-4H,5-6H2,(H,14,15)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

Benzenepropanoic acid, 2-(trifluoromethyl)-
3-[2-(Trifluoromethyl)phenyl]propionic acid
3-(2-Trifluoromethylphenyl)propanoic acid

Work with 2-(Trifluoromethyl)benzenepropanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

[2-(Trifluoromethyl)phenyl]acetic acid3038-48-071 % similar Melilotic acid495-78-357 % similar 2-(Trifluoromethyl)benzeneethanol94022-96-556 % similar 2-(Trifluoromethyl)benzeneethanamine774-18-551 % similar 3-(2-Methoxyphenyl)propionic acid6342-77-451 % similar 2,5-Bis(trifluoromethyl)benzeneacetic acid302912-02-350 % similar 2-(Trifluoromethyl)benzenemethanol346-06-550 % similar 4-Fluoro-2-(trifluoromethyl)benzeneacetic acid195447-80-449 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4'-Methoxy-3'-(trifluoromethyl)acetophenone149105-10-2 Ethyl o-(trifluoromethyl)benzoate577-62-8 Ethyl 4-trifluoromethylbenzoate583-02-8 3-(3-Trifluoromethylphenyl)propanoic acid585-50-2 Ethyl 3-(trifluoromethyl)benzoate76783-59-0

Elsewhere

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