[(2-chloro-5-fluorophenyl)methyl](ethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase ID: 711433
• Molecular Formular: C14H17ClFN3
• Molecular Mass: 281.7562832
• Monoisotopic Mass: 281.10950346
• SMILES: c1(n(ccn1)C)CN(Cc1c(ccc(c1)F)Cl)CC
• Canonical SMILES: CCN(Cc1nccn1C)Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C14H17ClFN3/c1-3-19(10-14-17-6-7-18(14)2)9-11-8-12(16)4-5-13(11)15/h4-8H,3,9-10H2,1-2H3
• InChIKey: KYGIAZNHLJJZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-5-fluorophenyl)methyl](ethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC Traditional name: [(2-chloro-5-fluorophenyl)methyl](ethyl)[(1-methylimidazol-2-yl)methyl]amine
• Synonyms: (2-chloro-5-fluorobenzyl)ethyl[(1-methyl-1H-imidazol-2-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2173114
• LogD (pH = 7.4): 2.8955052
• Log P: 2.9210427
• Molar Refractivity: 76.1616 cm^3
• Polarizability: 28.918432 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.07
• LOG S: -2.87
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5