methyl 6-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 797465
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: n1c(cccc1C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-14-7(13)5-3-2-4-6(12-5)8(9,10)11/h2-4H,1H3
• InChIKey: AYABEJGGSWJVPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-(trifluoromethyl)pyridine-2-carboxylate
• Synonyms: 6-Trifluoromethyl-pyridine-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 155377-05-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2085993
• LogD (pH = 7.4): 2.2085996
• Log P: 2.2085996
• Molar Refractivity: 41.1561 cm^3
• Polarizability: 15.271007 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%