chempirical

4-Fluoro-2-(trifluoromethyl)benzoic acid

C8H4F4O2CAS 141179-72-8208.11 g/mol

Open in Covalent MOL file
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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
141179-72-8
SMILES
C1=CC(=C(C=C1F)C(F)(F)F)C(=O)O
InChIKey
JUHPDXOIGLHXTC-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F4O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)

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Work with 4-Fluoro-2-(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

4-Fluoro-2-(trifluoromethyl)benzamide207919-06-067 % similar 4-Methyl-2-(trifluoromethyl)benzoic acid120985-64-065 % similar 4-Chloro-2-(trifluoromethyl)benzoic acid142994-09-065 % similar 1-[4-Fluoro-2-(trifluoromethyl)phenyl]ethanone208173-21-162 % similar 4-Methoxy-2-(trifluoromethyl)benzoic acid127817-85-060 % similar 2,4-Difluorobenzoic acid1583-58-060 % similar 2-(Trifluoromethyl)benzoic acid433-97-660 % similar 4-Fluoro-2-hydroxybenzoic acid345-29-958 % 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 3-Fluoro-5-(trifluoromethyl)benzoic acid161622-05-5 2-Fluoro-6-(trifluoromethyl)benzoic acid32890-94-1 2-Fluoro-5-(trifluoromethoxy)benzaldehyde886497-81-0

Elsewhere

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