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

• ChemBase ID: 803482
• Molecular Formular: C12H11FN2O
• Molecular Mass: 218.2269432
• Monoisotopic Mass: 218.0855412
• SMILES: C(=O)(C)c1n(c(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1ncc(n1C)C(=O)C
• InChI: InChI=1S/C12H11FN2O/c1-8(16)11-7-14-12(15(11)2)9-3-5-10(13)6-4-9/h3-7H,1-2H3
• InChIKey: XVPLNJCLYZDADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 16.087687
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6775687
• LogD (pH = 7.4): 1.722956
• Log P: 1.7235727
• Molar Refractivity: 69.5078 cm^3
• Polarizability: 22.568064 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%