2,6-Bis(trifluoromethyl)benzoic acid

C₉H₄F₆O₂CAS 24821-22-5258.12 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₉H₄F₆O₂
Molar mass: 258.12 g/mol
Exact mass: 258.0115 Da
logP: 3.42Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Identifiers

CAS number

24821-22-5

SMILES

O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F

InChIKey

XZNLSDPNMNWCRE-UHFFFAOYSA-N

InChI

InChI=1S/C9H4F6O2/c10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h1-3H,(H,16,17)

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 2,6-bis(trifluoromethyl)-
2,6-Di(trifluoromethyl)benzoic acid

Work with 2,6-Bis(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-Fluoro-6-(trifluoromethyl)benzoic acid32890-94-177 % similar 2-(Trifluoromethyl)benzoic acid433-97-665 % similar 2-Fluoro-3-(trifluoromethyl)benzoic acid115029-22-662 % similar 2-Hydroxy-3-(trifluoromethyl)benzoic acid251300-32-062 % similar 2-Methyl-3-(trifluoromethyl)benzoic acid62089-35-460 % similar 2,6-Bis(trifluoromethyl)benzoyl chloride53130-44-256 % similar 2,6-Difluorobenzoic acid385-00-252 % similar 3-(Trifluoromethyl)benzoic acid454-92-251 % similar

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

Same formula

2,5-Bis(trifluoromethyl)benzoic acid42580-42-7 3,5-Bis(trifluoromethyl)benzoic acid725-89-3

Elsewhere

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