methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]{[3-(trifluoromethyl)phenyl]methyl}amine

• ChemBase ID: 536597
• Molecular Formular: C15H18F3N3
• Molecular Mass: 297.3187296
• Monoisotopic Mass: 297.14528225
• SMILES: C(c1cc(CN(CCn2c(ncc2)C)C)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1cccc(c1)C(F)(F)F)CCn1ccnc1C
• InChI: InChI=1S/C15H18F3N3/c1-12-19-6-7-21(12)9-8-20(2)11-13-4-3-5-14(10-13)15(16,17)18/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: MLIZAUQGTMPKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]{[3-(trifluoromethyl)phenyl]methyl}amine
• IUPAC Traditional name: methyl[2-(2-methylimidazol-1-yl)ethyl]{[3-(trifluoromethyl)phenyl]methyl}amine
• Synonyms: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-[3-(trifluoromethyl)benzyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7031705
• LogD (pH = 7.4): 1.5908861
• Log P: 2.8224828
• Molar Refractivity: 76.9556 cm^3
• Polarizability: 28.316975 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.61
• LOG S: -2.59
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6