N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[4-(trifluoromethoxy)phenyl]methyl}cyclopropanamine

• ChemBase ID: 554598
• Molecular Formular: C16H18F3N3O
• Molecular Mass: 325.3288296
• Monoisotopic Mass: 325.14019687
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O/c1-21-9-8-20-15(21)11-22(13-4-5-13)10-12-2-6-14(7-3-12)23-16(17,18)19/h2-3,6-9,13H,4-5,10-11H2,1H3
• InChIKey: QDCCKQOOOZETKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[4-(trifluoromethoxy)phenyl]methyl}cyclopropanamine
• IUPAC Traditional name: N-[(1-methylimidazol-2-yl)methyl]-N-{[4-(trifluoromethoxy)phenyl]methyl}cyclopropanamine
• Synonyms: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(trifluoromethoxy)benzyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.527125
• LogD (pH = 7.4): 3.622716
• Log P: 3.7141643
• Molar Refractivity: 76.6733 cm^3
• Polarizability: 30.255602 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -3.35
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7