chempirical

3-(Trifluoromethyl)isonicotinic acid

C7H4F3NO2CAS 590371-38-3191.11 g/mol

Open in Covalent MOL file
NOOHFFF
Alkyl halideCarboxylic 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 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
590371-38-3
SMILES
C1=CN=CC(=C1C(=O)O)C(F)(F)F
InChIKey
FBOSFEOQEZQFOC-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-3-11-2-1-4(5)6(12)13/h1-3H,(H,12,13)

Weigh it out

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

Work with 3-(Trifluoromethyl)isonicotinic 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

Cinchomeronic acid490-11-961 % similar 2-(Trifluoromethyl)benzoic acid433-97-660 % similar 3-Fluoropyridine-4-carboxylic acid393-53-358 % similar 3-Hydroxy-4-pyridinecarboxylic acid10128-71-956 % similar 2,4-Bis(trifluoromethyl)benzoic acid32890-87-255 % similar 2-(Trifluoromethyl)-1,6-naphthyridine-3-carboxylic acid240408-97-355 % similar 3-Bromoisonicotinic acid13959-02-954 % similar 3-Methyl-isonicotinic acid4021-12-954 % 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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