[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)(3,3,3-trifluoropropyl)amine

• ChemBase ID: 438478
• Molecular Formular: C13H15ClF3N3
• Molecular Mass: 305.7265096
• Monoisotopic Mass: 305.09065984
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN(CCC(F)(F)F)C
• Canonical SMILES: CN(CCc1nc2c([nH]1)ccc(c2)Cl)CCC(F)(F)F
• InChI: InChI=1S/C13H15ClF3N3/c1-20(7-5-13(15,16)17)6-4-12-18-10-3-2-9(14)8-11(10)19-12/h2-3,8H,4-7H2,1H3,(H,18,19)
• InChIKey: WFVXYTQDEGUYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)(3,3,3-trifluoropropyl)amine
• IUPAC Traditional name: [2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)(3,3,3-trifluoropropyl)amine
• Synonyms: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-3,3,3-trifluoro-N-methylpropan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.335035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8313131
• LogD (pH = 7.4): 2.7112143
• Log P: 3.1605313
• Molar Refractivity: 72.2443 cm^3
• Polarizability: 28.221874 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.33
• LOG S: -3.27
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5