N-[(3-fluoro-4-methylphenyl)methyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 256111
• Molecular Formular: C12H12FN3O
• Molecular Mass: 233.2415832
• Monoisotopic Mass: 233.09644024
• SMILES: n1(C(=O)NCc2cc(c(cc2)C)F)cncc1
• Canonical SMILES: Cc1ccc(cc1F)CNC(=O)n1cncc1
• InChI: InChI=1S/C12H12FN3O/c1-9-2-3-10(6-11(9)13)7-15-12(17)16-5-4-14-8-16/h2-6,8H,7H2,1H3,(H,15,17)
• InChIKey: PXNUYZKLYMTYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluoro-4-methylphenyl)methyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[(3-fluoro-4-methylphenyl)methyl]imidazole-1-carboxamide
• Synonyms: N-(3-fluoro-4-methylbenzyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD10686759
• PubChem SID: 164312021
• PubChem CID: 25313077

CALCULATED PROPERTIES

• Acid pKa: 15.283284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4447341
• LogD (pH = 7.4): 1.4453046
• Log P: 1.4453119
• Molar Refractivity: 61.7267 cm^3
• Polarizability: 23.061684 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.867

Product Information

• Purity: 95%