1-(6-ethoxypyridin-3-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 797025
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: C(=O)(C(F)(F)F)c1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)C(=O)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-2-15-7-4-3-6(5-13-7)8(14)9(10,11)12/h3-5H,2H2,1H3
• InChIKey: LOZMIQVFQVRILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxypyridin-3-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(6-ethoxypyridin-3-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(6-Ethoxypyridin-3-yl)-2,2,2-trifluoroethanone

Database IDs

• CAS Number: 132877-25-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2391253
• LogD (pH = 7.4): 2.2391436
• Log P: 2.2391438
• Molar Refractivity: 46.8394 cm^3
• Polarizability: 17.045324 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%