3-[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]propane-1,2-diol

• ChemBase ID: 402746
• Molecular Formular: C12H16F3NO2
• Molecular Mass: 263.2561496
• Monoisotopic Mass: 263.11331342
• SMILES: C(c1c(CN(CC(O)CO)C)cccc1)(F)(F)F
• Canonical SMILES: OCC(CN(Cc1ccccc1C(F)(F)F)C)O
• InChI: InChI=1S/C12H16F3NO2/c1-16(7-10(18)8-17)6-9-4-2-3-5-11(9)12(13,14)15/h2-5,10,17-18H,6-8H2,1H3
• InChIKey: QSUARHPRHZGSPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]propane-1,2-diol
• IUPAC Traditional name: 3-[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]propane-1,2-diol
• Synonyms: 3-{methyl[2-(trifluoromethyl)benzyl]amino}propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997539
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0989588
• LogD (pH = 7.4): 0.67360556
• Log P: 1.4720541
• Molar Refractivity: 62.8292 cm^3
• Polarizability: 23.427868 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.24
• LOG S: -2.03
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5