4-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}benzene-1,2-diol

• ChemBase ID: 604202
• Molecular Formular: C16H16F3NO2
• Molecular Mass: 311.2989496
• Monoisotopic Mass: 311.11331342
• SMILES: C(c1c(CN(Cc2cc(c(cc2)O)O)C)cccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C16H16F3NO2/c1-20(9-11-6-7-14(21)15(22)8-11)10-12-4-2-3-5-13(12)16(17,18)19/h2-8,21-22H,9-10H2,1H3
• InChIKey: MWNDGVZTRYHFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}benzene-1,2-diol
• IUPAC Traditional name: 4-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}benzene-1,2-diol
• Synonyms: 4-({methyl[2-(trifluoromethyl)benzyl]amino}methyl)benzene-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.273008
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6301367
• LogD (pH = 7.4): 3.3544927
• Log P: 3.6897075
• Molar Refractivity: 79.1488 cm^3
• Polarizability: 29.20263 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -2.51
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4