N-[1-(4-fluorophenyl)ethyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 256201
• Molecular Formular: C12H12FN3O
• Molecular Mass: 233.2415832
• Monoisotopic Mass: 233.09644024
• SMILES: n1(C(=O)NC(c2ccc(cc2)F)C)cncc1
• Canonical SMILES: Fc1ccc(cc1)C(NC(=O)n1cncc1)C
• InChI: InChI=1S/C12H12FN3O/c1-9(10-2-4-11(13)5-3-10)15-12(17)16-7-6-14-8-16/h2-9H,1H3,(H,15,17)
• InChIKey: HUVIBBRNBRJCFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)ethyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)ethyl]imidazole-1-carboxamide
• Synonyms: N-[1-(4-fluorophenyl)ethyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD10686802
• PubChem SID: 164312111
• PubChem CID: 42953965

CALCULATED PROPERTIES

• Acid pKa: 15.405319
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3478878
• LogD (pH = 7.4): 1.3484582
• Log P: 1.3484656
• Molar Refractivity: 61.1043 cm^3
• Polarizability: 23.133736 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.677

Product Information

• Purity: 95%