chempirical

6-Trifluoromethylnicotinic acid

C7H4F3NO2CAS 231291-22-8191.11 g/mol

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OHOFFFN
Alkyl halideCarboxylic acid

Properties

Molecular formula
C7H4F3NO2
Molar mass
191.11 g/mol
Exact mass
191.0194 Da
Melting point
188–189 °C
logP
1.80Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
231291-22-8
SMILES
O=C(O)c1ccc(C(F)(F)F)nc1
InChIKey
JNYLMODTPLSLIF-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-4(3-11-5)6(12)13/h1-3H,(H,12,13)

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

Names and synonyms

3 names
  • 3-Pyridinecarboxylic acid, 6-(trifluoromethyl)-
  • 6-(Trifluoromethyl)-3-pyridinecarboxylic acid
  • 2-Trifluoromethyl-5-pyridinecarboxylic acid

Work with 6-Trifluoromethylnicotinic 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

6-(Trifluoromethyl)-3-pyridinecarboxamide386715-35-161 % similar [2,2′-Bipyridine]-5,5′-dicarboxylic acid1802-30-858 % similar 6,6′-Dithiodinicotinic acid15658-35-257 % similar 2,5-Pyridinedicarboxylic acid100-26-556 % similar 4-(Trifluoromethyl)benzoic acid455-24-356 % similar 6-Hydroxynicotinic acid5006-66-654 % similar 6-Chloronicotinic acid5326-23-853 % similar Ethyl 6-(trifluoromethyl)-3-pyridinecarboxylate597532-36-052 % 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 2-Nitrobenzotrifluoride384-22-5 4-Nitrobenzotrifluoride402-54-0

Elsewhere

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