1-[2-fluoro-6-(1H-imidazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 253760
• Molecular Formular: C11H9FN2O
• Molecular Mass: 204.2003632
• Monoisotopic Mass: 204.06989114
• SMILES: c1(c(n2cncc2)cccc1F)C(=O)C
• Canonical SMILES: CC(=O)c1c(F)cccc1n1cncc1
• InChI: InChI=1S/C11H9FN2O/c1-8(15)11-9(12)3-2-4-10(11)14-6-5-13-7-14/h2-7H,1H3
• InChIKey: IGZFTEFTDFAABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-6-(1H-imidazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-fluoro-6-(imidazol-1-yl)phenyl]ethanone
• Synonyms: 1-[2-fluoro-6-(1H-imidazol-1-yl)phenyl]ethanone

Database IDs

• MDL Number: MFCD09388774
• PubChem SID: 164309670
• PubChem CID: 17476055

CALCULATED PROPERTIES

• Acid pKa: 15.238783
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.0701174
• LogD (pH = 7.4): 0.67144465
• Log P: 0.7089
• Molar Refractivity: 64.6256 cm^3
• Polarizability: 20.817406 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.098

Product Information

• Purity: 95%