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

• ChemBase ID: 266370
• Molecular Formular: C11H9FN2O
• Molecular Mass: 204.2003632
• Monoisotopic Mass: 204.06989114
• SMILES: n1(cncc1)CC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Cn1cncc1
• InChI: InChI=1S/C11H9FN2O/c12-10-3-1-9(2-4-10)11(15)7-14-6-5-13-8-14/h1-6,8H,7H2
• InChIKey: WUHGMWIWIMMDKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-(imidazol-1-yl)ethanone
• Synonyms: 1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD03826462
• PubChem SID: 164322280
• PubChem CID: 5151279

CALCULATED PROPERTIES

• Acid pKa: 15.287494
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9284828
• LogD (pH = 7.4): 1.3930029
• Log P: 1.4533762
• Molar Refractivity: 54.0276 cm^3
• Polarizability: 20.15241 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.261

Product Information

• Purity: 95%