ethyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

• ChemBase ID: 292846
• Molecular Formular: C10H10F3NO3
• Molecular Mass: 249.1865096
• Monoisotopic Mass: 249.06127785
• SMILES: O=C(OCC)c1cnc(OCC(F)(F)F)cc1
• Canonical SMILES: CCOC(=O)c1ccc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C10H10F3NO3/c1-2-16-9(15)7-3-4-8(14-5-7)17-6-10(11,12)13/h3-5H,2,6H2,1H3
• InChIKey: GRXCPNKQZNHQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1263276-73-8
• PubChem SID: 180678377
• PubChem CID: 70700963

CALCULATED PROPERTIES

• Acid pKa: 19.82552
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5077302
• LogD (pH = 7.4): 2.5077407
• Log P: 2.5077407
• Molar Refractivity: 52.9018 cm^3
• Polarizability: 19.62012 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%