4-phenyl-2-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenol

• ChemBase ID: 314417
• Molecular Formular: C21H18F3NO
• Molecular Mass: 357.3689296
• Monoisotopic Mass: 357.13404886
• SMILES: C(c1cc(CNCc2cc(ccc2O)c2ccccc2)ccc1)(F)(F)F
• Canonical SMILES: Oc1ccc(cc1CNCc1cccc(c1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C21H18F3NO/c22-21(23,24)19-8-4-5-15(11-19)13-25-14-18-12-17(9-10-20(18)26)16-6-2-1-3-7-16/h1-12,25-26H,13-14H2
• InChIKey: MPCHGIPFXZNJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenol
• IUPAC Traditional name: 4-phenyl-2-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenol
• Synonyms: 3-({[3-(trifluoromethyl)benzyl]amino}methyl)-4-biphenylol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.195794
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3927045
• LogD (pH = 7.4): 3.7255716
• Log P: 4.463692
• Molar Refractivity: 97.0094 cm^3
• Polarizability: 37.553787 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.77
• LOG S: -5.36
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5