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

• ChemBase ID: 807206
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: n1c(c(c(cc1)OC(F)(F)F)C)C(=O)O
• Canonical SMILES: OC(=O)c1nccc(c1C)OC(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c1-4-5(15-8(9,10)11)2-3-12-6(4)7(13)14/h2-3H,1H3,(H,13,14)
• InChIKey: QLQRFFNXNWIFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(trifluoromethoxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-4-(trifluoromethoxy)pyridine-2-carboxylic acid
• Synonyms: 3-METHYL-4-TRIFLUOROMETHOXY-PYRIDINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 0.7698445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0473324
• LogD (pH = 7.4): 0.3321339
• Log P: 1.0721674
• Molar Refractivity: 38.8968 cm^3
• Polarizability: 15.8011465 Å^3

PROPERTIES

Product Information

• Purity: 98%