chempirical

5-(Trifluoromethyl)nicotinic acid

C7H4F3NO2CAS 131747-40-5191.11 g/mol

Open in Covalent MOL file
NFFFOOH
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

Identifiers

CAS number
131747-40-5
SMILES
C1=C(C=NC=C1C(F)(F)F)C(=O)O
InChIKey
RKFDCELCLIZRRH-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-4(6(12)13)2-11-3-5/h1-3H,(H,12,13)

Weigh it out

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

Work with 5-(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

3,5-Bis(trifluoromethyl)benzoic acid725-89-366 % similar Dinicotinic acid499-81-063 % similar 3-(Trifluoromethyl)benzoic acid454-92-258 % similar 5-Fluoronicotinic acid402-66-457 % similar 4-(Trifluoromethyl)benzoic acid455-24-356 % similar 3-Amino-5-(trifluoromethyl)benzoic acid328-68-755 % similar 5-Bromonicotinic acid20826-04-454 % similar 5-Hydroxynicotinic acid27828-71-354 % similar

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

Same formula

3-Amino-2,4,5-trifluorobenzoic acid119385-80-7 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 4-Nitrobenzotrifluoride402-54-0

Elsewhere

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