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

• ChemBase ID: 257068
• Molecular Formular: C11H10FN3O
• Molecular Mass: 219.2150032
• Monoisotopic Mass: 219.08079018
• SMILES: n1(C(=O)NCc2ccc(F)cc2)cncc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)n1cncc1
• InChI: InChI=1S/C11H10FN3O/c12-10-3-1-9(2-4-10)7-14-11(16)15-6-5-13-8-15/h1-6,8H,7H2,(H,14,16)
• InChIKey: OUDDIEXLQYSGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099571
• PubChem SID: 164312978
• PubChem CID: 39869812

CALCULATED PROPERTIES

• Acid pKa: 15.298344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9313127
• LogD (pH = 7.4): 0.9318832
• Log P: 0.9318905
• Molar Refractivity: 56.6855 cm^3
• Polarizability: 21.304485 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.368

Product Information

• Purity: 95%