1-[2-(4-fluorophenyl)-1H-imidazol-5-yl]ethan-1-one

• ChemBase ID: 803475
• Molecular Formular: C11H9FN2O
• Molecular Mass: 204.2003632
• Monoisotopic Mass: 204.06989114
• SMILES: C(=O)(C)c1[nH]c(nc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ncc([nH]1)C(=O)C
• InChI: InChI=1S/C11H9FN2O/c1-7(15)10-6-13-11(14-10)8-2-4-9(12)5-3-8/h2-6H,1H3,(H,13,14)
• InChIKey: ILHDCWKJCGYTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)-1H-imidazol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)-3H-imidazol-4-yl]ethanone
• Synonyms: 1-[2-(4-FLUOROPHENYL)-1H-IMIDAZOL-5-YL]ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 9.083087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.439457
• LogD (pH = 7.4): 1.4912562
• Log P: 1.4998966
• Molar Refractivity: 64.6111 cm^3
• Polarizability: 20.810545 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%