ethyl 4-methoxy-6-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 814035
• Molecular Formular: C10H10F3NO3
• Molecular Mass: 249.1865096
• Monoisotopic Mass: 249.06127785
• SMILES: O(C(=O)c1c(cc(nc1)C(F)(F)F)OC)CC
• Canonical SMILES: CCOC(=O)c1cnc(cc1OC)C(F)(F)F
• InChI: InChI=1S/C10H10F3NO3/c1-3-17-9(15)6-5-14-8(10(11,12)13)4-7(6)16-2/h4-5H,3H2,1-2H3
• InChIKey: PNDNYEGCCBRAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196147-11-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2218637
• LogD (pH = 7.4): 2.2218857
• Log P: 2.221886
• Molar Refractivity: 52.7399 cm^3
• Polarizability: 19.60623 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%