4-(Trifluoromethyl)nicotinic acid

C₇H₄F₃NO₂CAS 158063-66-2191.11 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

H315 Causes skin irritation98.7% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 79 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

158063-66-2

SMILES

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

InChIKey

LMRJHNFECNKDKH-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

3-Pyridinecarboxylic acid, 4-(trifluoromethyl)-

Work with 4-(Trifluoromethyl)nicotinic 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

3-(Trifluoromethyl)isonicotinic acid590371-38-376 % similar 4-Trifluoromethylnicotinamide158062-71-667 % similar Cinchomeronic acid490-11-961 % similar 2-(Trifluoromethyl)benzoic acid433-97-660 % similar Methyl 4-(trifluoromethyl)nicotinate175204-82-757 % similar 2,5-Bis(trifluoromethyl)benzoic acid42580-42-755 % similar 2-(Trifluoromethyl)-1,6-naphthyridine-3-carboxylic acid240408-97-355 % similar 4-Chloronicotinic acid10177-29-454 % 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 6-Trifluoromethylnicotinic acid231291-22-8 2-Nitrobenzotrifluoride384-22-5

Elsewhere

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