6-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 798912
• Molecular Formular: C8H3F3N2O2
• Molecular Mass: 216.1168296
• Monoisotopic Mass: 216.01466201
• SMILES: OC(=O)c1ccc(nc1C(F)(F)F)C#N
• Canonical SMILES: N#Cc1ccc(c(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H3F3N2O2/c9-8(10,11)6-5(7(14)15)2-1-4(3-12)13-6/h1-2H,(H,14,15)
• InChIKey: MFALOKVJQIUJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 6-cyano-2-(trifluoromethyl)nicotinic acid

Database IDs

• CAS Number: 1211537-27-7

CALCULATED PROPERTIES

• Acid pKa: 3.196302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36196437
• LogD (pH = 7.4): -1.5272895
• Log P: 1.9188017
• Molar Refractivity: 42.1086 cm^3
• Polarizability: 15.166801 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%