chempirical

3-(3-Trifluoromethylphenyl)propanoic acid

C10H9F3O2CAS 585-50-2218.18 g/mol

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OHOFFF
Alkyl halideCarboxylic acid

Properties

Molecular formula
C10H9F3O2
Molar mass
218.18 g/mol
Exact mass
218.0555 Da
Melting point
130–131 °C
Boiling point
149 °C (at 11 Torr)
logP
2.72Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Identifiers

CAS number
585-50-2
SMILES
O=C(O)CCc1cccc(C(F)(F)F)c1
InChIKey
YLTJJMIWCCJIHI-UHFFFAOYSA-N
InChI
InChI=1S/C10H9F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-3,6H,4-5H2,(H,14,15)

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Names and synonyms

6 names
  • Benzenepropanoic acid, 3-(trifluoromethyl)-
  • Hydrocinnamic acid, m-(trifluoromethyl)-
  • 3-(Trifluoromethyl)benzenepropanoic acid
  • m-(Trifluoromethyl)hydrocinnamic acid
  • 3-[3-(Trifluoromethyl)phenyl]propionic acid
  • 3-Trifluoromethylbenzenepropanoic acid

Work with 3-(3-Trifluoromethylphenyl)propanoic 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

[3-(Trifluoromethyl)phenyl]acetic acid351-35-973 % similar 3-(3-Fluorophenyl)propionic acid458-45-763 % similar 3-(3-Aminophenyl)propionic acid1664-54-659 % similar 3-(3-Chlorophenyl)propanoic acid21640-48-259 % similar 3-(3′-Hydroxyphenyl)propionic acid621-54-559 % similar 3-(3-Bromophenyl)propionic acid42287-90-157 % similar 3-(Trifluoromethyl)benzenepropanol78573-45-255 % similar 2-(3-Trifluoromethylphenyl)ethylamine52516-30-054 % 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 Ethyl 3-(trifluoromethyl)benzoate76783-59-0 2-(Trifluoromethyl)benzenepropanoic acid94022-99-8

Elsewhere

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