chempirical

3,5-Bis(trifluoromethyl)phenylacetic acid

C10H6F6O2CAS 85068-33-3272.15 g/mol

Open in Covalent MOL file
OHOFFFFFF
Alkyl halideCarboxylic acid

Properties

Molecular formula
C10H6F6O2
Molar mass
272.15 g/mol
Exact mass
272.0272 Da
logP
3.35Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Identifiers

CAS number
85068-33-3
SMILES
O=C(O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey
PAWSKKHEEYTXSA-UHFFFAOYSA-N
InChI
InChI=1S/C10H6F6O2/c11-9(12,13)6-1-5(3-8(17)18)2-7(4-6)10(14,15)16/h1-2,4H,3H2,(H,17,18)

Weigh it out

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

Names and synonyms

5 names
  • Benzeneacetic acid, 3,5-bis(trifluoromethyl)-
  • 3,5-Bis(trifluoromethyl)benzeneacetic acid
  • 2-(3,5-Ditrifluoromethylphenyl)acetic acid
  • 2-(3,5-Bis(trifluoromethyl)phenyl)acetic acid
  • 2-[3,5-Bis(trifluoromethyl)phenyl]acetic acid

Work with 3,5-Bis(trifluoromethyl)phenylacetic 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-Chloro-5-(trifluoromethyl)benzeneacetic acid886496-99-776 % similar [3-(Trifluoromethyl)phenyl]acetic acid351-35-971 % similar 4-(Trifluoromethyl)benzeneacetic acid32857-62-869 % similar 2,6-Dichloro-4-(trifluoromethyl)phenylacetic acid132992-36-061 % similar 4-Fluoro-3-(trifluoromethyl)benzeneacetic acid220227-47-455 % similar 3,5-Difluorophenylacetic acid105184-38-155 % similar 3-(3-Trifluoromethylphenyl)propanoic acid585-50-254 % similar 3,5-Dihydroxyphenylacetic acid4670-09-152 % similar

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

Same formula

Methyl 3,5-bistrifluoromethylbenzoate26107-80-2 2,5-Bis(trifluoromethyl)benzeneacetic acid302912-02-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook