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

• ChemBase ID: 812865
• Molecular Formular: C13H10FNO
• Molecular Mass: 215.2230032
• Monoisotopic Mass: 215.07464217
• SMILES: C(=O)(Cc1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)c1ccncc1
• InChI: InChI=1S/C13H10FNO/c14-12-3-1-10(2-4-12)9-13(16)11-5-7-15-8-6-11/h1-8H,9H2
• InChIKey: SWLMSOXBPVFLNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1-(pyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-fluorophenyl)-1-(pyridin-4-yl)ethanone
• Synonyms: 2-(4-FLUORO-PHENYL)-1-PYRIDIN-4-YL-ETHANONE

Database IDs

• CAS Number: 115858-98-5

CALCULATED PROPERTIES

• Acid pKa: 13.716752
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2889388
• LogD (pH = 7.4): 2.2902458
• Log P: 2.2902627
• Molar Refractivity: 59.2422 cm^3
• Polarizability: 22.411148 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%