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

• ChemBase ID: 812872
• Molecular Formular: C12H9FN2O
• Molecular Mass: 216.2110632
• Monoisotopic Mass: 216.06989114
• SMILES: C(=O)(Cc1ccncn1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Cc1ccncn1
• InChI: InChI=1S/C12H9FN2O/c13-10-3-1-9(2-4-10)12(16)7-11-5-6-14-8-15-11/h1-6,8H,7H2
• InChIKey: PCWCSKPHAXGFSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36827-98-2

CALCULATED PROPERTIES

• Acid pKa: 11.205186
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9702485
• LogD (pH = 7.4): 1.9702066
• Log P: 1.970275
• Molar Refractivity: 57.6914 cm^3
• Polarizability: 21.540808 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%