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

• ChemBase ID: 807154
• Molecular Formular: C11H12F3NO2
• Molecular Mass: 247.2136896
• Monoisotopic Mass: 247.08201329
• SMILES: O(C(=O)c1c(cc(nc1C)C)C(F)(F)F)CC
• Canonical SMILES: CCOC(=O)c1c(C)nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C11H12F3NO2/c1-4-17-10(16)9-7(3)15-6(2)5-8(9)11(12,13)14/h5H,4H2,1-3H3
• InChIKey: AJPYFRHPHKBEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: 2,6-DIMETHYL-4-TRIFLUOROMETHYL-NICOTINIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1840866
• LogD (pH = 7.4): 2.2554548
• Log P: 2.256447
• Molar Refractivity: 55.8317 cm^3
• Polarizability: 20.48522 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%