2-methyl-4-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 815965
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: OC(=O)c1c(ccnc1C)C(F)(F)F
• Canonical SMILES: OC(=O)c1c(C)nccc1C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-4-6(7(13)14)5(2-3-12-4)8(9,10)11/h2-3H,1H3,(H,13,14)
• InChIKey: GYDBBMRQODWXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 2-METHYL-4-TRIFLUOROMETHYL-NICOTINIC ACID

Database IDs

• CAS Number: 195447-85-9

CALCULATED PROPERTIES

• Acid pKa: 1.727406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37007952
• LogD (pH = 7.4): -1.6738786
• Log P: -0.16875929
• Molar Refractivity: 41.7225 cm^3
• Polarizability: 14.986356 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%