2-methyl-5-(trifluoromethyl)pyridine-4-carboxylic acid

• ChemBase ID: 798882
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: OC(=O)c1cc(ncc1C(F)(F)F)C
• Canonical SMILES: Cc1ncc(c(c1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-4-2-5(7(13)14)6(3-12-4)8(9,10)11/h2-3H,1H3,(H,13,14)
• InChIKey: UBHYHGCUYWSGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(trifluoromethyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(trifluoromethyl)pyridine-4-carboxylic acid
• Synonyms: 2-methyl-5-(trifluoromethyl)isonicotinic acid

Database IDs

• CAS Number: 1211581-62-2

CALCULATED PROPERTIES

• Acid pKa: 3.6038613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.58233225
• LogD (pH = 7.4): -1.9566447
• Log P: 1.16243
• Molar Refractivity: 41.7225 cm^3
• Polarizability: 14.986416 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%