chempirical

3-Fluoro-5-(trifluoromethyl)benzoic acid

C8H4F4O2CAS 161622-05-5208.11 g/mol

Open in Covalent MOL file
FFFFOOH
Alkyl halideAryl halideCarboxylic acid

Properties

Molecular formula
C8H4F4O2
Molar mass
208.11 g/mol
Exact mass
208.0147 Da
logP
2.54Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
161622-05-5
SMILES
C1=C(C=C(C=C1C(F)(F)F)F)C(=O)O
InChIKey
NSGKIIGVPBTOBF-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F4O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)

Weigh it out

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

Work with 3-Fluoro-5-(trifluoromethyl)benzoic 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

3,5-Bis(trifluoromethyl)benzoic acid725-89-377 % similar 3,5-Difluorobenzoic acid455-40-367 % similar 3-Amino-5-(trifluoromethyl)benzoic acid328-68-764 % similar 1-[3-Fluoro-5-(trifluoromethyl)phenyl]ethanone202664-54-861 % similar 3-Methoxy-5-(trifluoromethyl)benzoic acid53985-48-159 % similar 3-(Trifluoromethyl)benzoic acid454-92-258 % similar 3-Nitro-5-(trifluoromethyl)benzoic acid328-80-357 % similar 5-(Trifluoromethyl)nicotinic acid131747-40-557 % similar

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

Same formula

2-Fluoro-3-(trifluoromethyl)benzoic acid115029-22-6 2-Fluoro-5-(trifluoromethyl)benzoic acid115029-23-7 2-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-8 3-Fluoro-4-(trifluoromethyl)benzoic acid115754-21-7 4-Fluoro-2-(trifluoromethyl)benzoic acid141179-72-8 2-Fluoro-6-(trifluoromethyl)benzoic acid32890-94-1 2-Fluoro-5-(trifluoromethoxy)benzaldehyde886497-81-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook