N-[2-(4-fluorophenyl)ethyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 254576
• Molecular Formular: C12H12FN3O
• Molecular Mass: 233.2415832
• Monoisotopic Mass: 233.09644024
• SMILES: n1(C(=O)NCCc2ccc(F)cc2)cncc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)n1cncc1
• InChI: InChI=1S/C12H12FN3O/c13-11-3-1-10(2-4-11)5-6-15-12(17)16-8-7-14-9-16/h1-4,7-9H,5-6H2,(H,15,17)
• InChIKey: MOPRHRRRMZZFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]imidazole-1-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD09863311
• PubChem SID: 164310486
• PubChem CID: 28818830

CALCULATED PROPERTIES

• Acid pKa: 15.31878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2199738
• LogD (pH = 7.4): 1.2205445
• Log P: 1.2205517
• Molar Refractivity: 61.4405 cm^3
• Polarizability: 23.136112 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.697

Product Information

• Purity: 95%