ethyl 2,6-bis(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 814192
• Molecular Formular: C10H7F6NO2
• Molecular Mass: 287.1584992
• Monoisotopic Mass: 287.03809779
• SMILES: O(C(=O)c1ccc(nc1C(F)(F)F)C(F)(F)F)CC
• Canonical SMILES: CCOC(=O)c1ccc(nc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H7F6NO2/c1-2-19-8(18)5-3-4-6(9(11,12)13)17-7(5)10(14,15)16/h3-4H,2H2,1H3
• InChIKey: KUXKKYNGCDTXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,6-bis(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2,6-bis(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: ethyl 2,6-bis(trifluoromethyl)nicotinate

Database IDs

• CAS Number: 1095211-28-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.643256
• LogD (pH = 7.4): 3.643256
• Log P: 3.643256
• Molar Refractivity: 51.8784 cm^3
• Polarizability: 18.734077 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%