ethyl 4-methoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 814193
• Molecular Formular: C11H9F6NO3
• Molecular Mass: 317.1844792
• Monoisotopic Mass: 317.04866247
• SMILES: O(C(=O)c1c(cc(nc1C(F)(F)F)C(F)(F)F)OC)CC
• Canonical SMILES: CCOC(=O)c1c(OC)cc(nc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H9F6NO3/c1-3-21-9(19)7-5(20-2)4-6(10(12,13)14)18-8(7)11(15,16)17/h4H,3H2,1-2H3
• InChIKey: DJWZVSRPIFIGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-methoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: ethyl 4-methoxy-2,6-bis(trifluoromethyl)nicotinate

Database IDs

• CAS Number: 104231-93-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4855847
• LogD (pH = 7.4): 3.4855847
• Log P: 3.4855847
• Molar Refractivity: 58.3416 cm^3
• Polarizability: 21.276728 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%