chempirical

3-Fluoro-4-(trifluoromethyl)benzoic acid

C8H4F4O2CAS 115754-21-7208.11 g/mol

Open in Covalent MOL file
OHOFFFF
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
115754-21-7
SMILES
C1=CC(=C(C=C1C(=O)O)F)C(F)(F)F
InChIKey
HRIHSNPFVGMAKX-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F4O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14)

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Work with 3-Fluoro-4-(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-Amino-4-(trifluoromethyl)benzoic acid125483-00-365 % similar 3,4-Difluorobenzoic acid455-86-764 % similar 3-Fluoro-4-(trifluoromethyl)benzoyl chloride216144-68-262 % similar 1-[3-Fluoro-4-(trifluoromethyl)phenyl]ethanone237761-81-862 % similar 4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-661 % similar 4-Amino-3-(trifluoromethyl)benzoic acid400-76-061 % similar 3-Fluoro-4-hydroxybenzoic acid350-29-858 % similar 3-Nitro-4-(trifluoromethyl)benzoic acid116965-16-357 % 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 4-Fluoro-2-(trifluoromethyl)benzoic acid141179-72-8 2-Fluoro-6-(trifluoromethyl)benzoic acid32890-94-1 2-Fluoro-5-(trifluoromethoxy)benzaldehyde886497-81-0

Elsewhere

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