1-(4-fluorophenyl)-2-(pyridin-4-yl)ethan-1-one

• ChemBase ID: 797751
• Molecular Formular: C13H10FNO
• Molecular Mass: 215.2230032
• Monoisotopic Mass: 215.07464217
• SMILES: C(=O)(Cc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Cc1ccncc1
• InChI: InChI=1S/C13H10FNO/c14-12-3-1-11(2-4-12)13(16)9-10-5-7-15-8-6-10/h1-8H,9H2
• InChIKey: BYPVQCWVMWIUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-(pyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-(pyridin-4-yl)ethanone
• Synonyms: 1-(4-Fluoro-phenyl)-2-pyridin-4-yl-ethanone

Database IDs

• CAS Number: 6576/5/2; 6576-05-2

CALCULATED PROPERTIES

• Acid pKa: 13.306984
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1765728
• LogD (pH = 7.4): 2.2885404
• Log P: 2.2902627
• Molar Refractivity: 59.2422 cm^3
• Polarizability: 22.407951 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%