1-[2-fluoro-5-(trifluoromethyl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 801592
• Molecular Formular: C8H5F4NO
• Molecular Mass: 207.1250128
• Monoisotopic Mass: 207.03072667
• SMILES: C(=O)(C)c1c(ncc(c1)C(F)(F)F)F
• Canonical SMILES: CC(=O)c1cc(cnc1F)C(F)(F)F
• InChI: InChI=1S/C8H5F4NO/c1-4(14)6-2-5(8(10,11)12)3-13-7(6)9/h2-3H,1H3
• InChIKey: RUMDCASYYNAQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-5-(trifluoromethyl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-fluoro-5-(trifluoromethyl)pyridin-3-yl]ethanone
• Synonyms: 1-[2-FLUORO-5-(TRIFLUOROMETHYL)PYRIDIN-3-YL]ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 14.5996895
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.727702
• LogD (pH = 7.4): 1.727702
• Log P: 1.727702
• Molar Refractivity: 41.5087 cm^3
• Polarizability: 14.40456 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%