2,5-Bis(trifluoromethyl)benzoic acid

C₉H₄F₆O₂CAS 42580-42-7258.12 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

42580-42-7

SMILES

O=C(O)c1cc(C(F)(F)F)ccc1C(F)(F)F

InChIKey

PINBPLCVZSKLTF-UHFFFAOYSA-N

InChI

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

1 names

Benzoic acid, 2,5-bis(trifluoromethyl)-

Work with 2,5-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-5-(trifluoromethyl)benzoic acid115029-23-769 % similar 2-Methyl-5-(trifluoromethyl)benzoic acid13055-63-567 % similar 2-Bromo-5-(trifluoromethyl)benzoic acid1483-56-367 % similar 5-Chloro-2-(trifluoromethyl)benzoic acid654-98-867 % similar 2-Chloro-5-(trifluoromethyl)benzoic acid657-06-767 % similar 2-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-864 % similar 2-Hydroxy-4-(trifluoromethyl)benzoic acid328-90-564 % similar 2-Amino-4-(trifluoromethyl)benzoic acid402-13-164 % similar

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

Same formula

2,6-Bis(trifluoromethyl)benzoic acid24821-22-5 3,5-Bis(trifluoromethyl)benzoic acid725-89-3

Elsewhere

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