chempirical

2-Fluoro-3-(trifluoromethyl)benzoic acid

C8H4F4O2CAS 115029-22-6208.11 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
115029-22-6
SMILES
C1=CC(=C(C(=C1)C(F)(F)F)F)C(=O)O
InChIKey
XVEAMDNSCPPPCP-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F4O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)

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Work with 2-Fluoro-3-(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

2-(Trifluoromethyl)benzoic acid433-97-670 % similar 2-Hydroxy-3-(trifluoromethyl)benzoic acid251300-32-067 % similar 2-Methyl-3-(trifluoromethyl)benzoic acid62089-35-465 % similar 2-Fluoro-3-(trifluoromethyl)benzoyl chloride208173-19-762 % similar 2,6-Bis(trifluoromethyl)benzoic acid24821-22-562 % similar 2,3-Difluorobenzoic acid4519-39-560 % similar 3-Bromo-2-fluorobenzoic acid161957-56-858 % similar Benzoic acid, 2-fluoro-3-(trifluoromethyl)-, sodium salt (1:1)1701446-41-457 % similar

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

Same formula

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

Elsewhere

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