1-[5-fluoro-2-(1H-imidazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 266899
• Molecular Formular: C11H9FN2O
• Molecular Mass: 204.2003632
• Monoisotopic Mass: 204.06989114
• SMILES: c1(c(n2cncc2)ccc(c1)F)C(=O)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C)n1cncc1
• InChI: InChI=1S/C11H9FN2O/c1-8(15)10-6-9(12)2-3-11(10)14-5-4-13-7-14/h2-7H,1H3
• InChIKey: BQFNIFXLMNWHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-fluoro-2-(1H-imidazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[5-fluoro-2-(imidazol-1-yl)phenyl]ethanone
• Synonyms: 1-[5-fluoro-2-(1H-imidazol-1-yl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD11136858
• PubChem SID: 164322809
• PubChem CID: 28414418

CALCULATED PROPERTIES

• Acid pKa: 15.748852
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.06985364
• LogD (pH = 7.4): 0.6713842
• Log P: 0.7089
• Molar Refractivity: 64.6256 cm^3
• Polarizability: 20.814156 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.748

Product Information

• Purity: 95%