2-chloro-N-[(4-fluorophenyl)(1-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase ID: 252774
• Molecular Formular: C13H13ClFN3O
• Molecular Mass: 281.7132232
• Monoisotopic Mass: 281.07311795
• SMILES: c1(C(NC(=O)CCl)c2ccc(cc2)F)n(ccn1)C
• Canonical SMILES: ClCC(=O)NC(c1nccn1C)c1ccc(cc1)F
• InChI: InChI=1S/C13H13ClFN3O/c1-18-7-6-16-13(18)12(17-11(19)8-14)9-2-4-10(15)5-3-9/h2-7,12H,8H2,1H3,(H,17,19)
• InChIKey: JNPGKFXKBOTREE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-fluorophenyl)(1-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(4-fluorophenyl)(1-methylimidazol-2-yl)methyl]acetamide
• Synonyms: 2-chloro-N-[(4-fluorophenyl)(1-methyl-1H-imidazol-2-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD08691129
• PubChem SID: 164308684
• PubChem CID: 16227414

CALCULATED PROPERTIES

• Acid pKa: 9.239302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2609539
• LogD (pH = 7.4): 1.6946102
• Log P: 1.7127085
• Molar Refractivity: 70.4812 cm^3
• Polarizability: 26.789085 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%