4-(Trifluoromethyl)pyridine-2-carboxylic acid

C₇H₄F₃NO₂CAS 588702-62-9191.11 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₇H₄F₃NO₂
Molar mass: 191.11 g/mol
Exact mass: 191.0194 Da
logP: 1.80Crippen estimate
Polar surface area: 50.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed97.6% of notifiers
H312 Harmful in contact with skin97.6% of notifiers
H332 Harmful if inhaled97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

588702-62-9

SMILES

C1=CN=C(C=C1C(F)(F)F)C(=O)O

InChIKey

BPRWTROIQXSSOC-UHFFFAOYSA-N

InChI

InChI=1S/C7H4F3NO2/c8-7(9,10)4-1-2-11-5(3-4)6(12)13/h1-3H,(H,12,13)

Weigh it out

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

Work with 4-(Trifluoromethyl)pyridine-2-carboxylic 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

5-(Trifluoromethyl)pyridine-2-carboxylic acid80194-69-059 % similar 4-Fluoro-2-pyridinecarboxylic acid886371-78-458 % similar Lutidinic acid499-80-957 % similar 4-Aminopicolinic acid100047-36-754 % similar 4-Bromopyridine-2-carboxylic acid30766-03-154 % similar 4-Methylpyridine-2-carboxylic acid4021-08-354 % similar 4-Iodopyridine-2-carboxylic acid405939-79-954 % similar 4-Chloropyridine-2-carboxylic acid5470-22-454 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Amino-2,4,5-trifluorobenzoic acid119385-80-7 5-(Trifluoromethyl)nicotinic acid131747-40-5 2-(Trifluoromethyl)isonicotinic acid131747-41-6 6-Trifluoromethyl-2-pyridinecarboxylic acid131747-42-7 2-(Trifluoromethyl)nicotinic acid131747-43-8 3-Amino-2,5,6-trifluorobenzoic acid133622-65-8 4-(Trifluoromethyl)nicotinic acid158063-66-2 6-Trifluoromethylnicotinic acid231291-22-8

Elsewhere

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