(1,4-dioxan-2-ylmethyl)(methyl){[4-(trifluoromethyl)phenyl]methyl}amine

• ChemBase ID: 409199
• Molecular Formular: C14H18F3NO2
• Molecular Mass: 289.2934296
• Monoisotopic Mass: 289.12896348
• SMILES: C(c1ccc(CN(CC2OCCOC2)C)cc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccc(cc1)C(F)(F)F)CC1OCCOC1
• InChI: InChI=1S/C14H18F3NO2/c1-18(9-13-10-19-6-7-20-13)8-11-2-4-12(5-3-11)14(15,16)17/h2-5,13H,6-10H2,1H3
• InChIKey: HFNKBDJWKAZZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,4-dioxan-2-ylmethyl)(methyl){[4-(trifluoromethyl)phenyl]methyl}amine
• IUPAC Traditional name: (1,4-dioxan-2-ylmethyl)(methyl){[4-(trifluoromethyl)phenyl]methyl}amine
• Synonyms: (1,4-dioxan-2-ylmethyl)methyl[4-(trifluoromethyl)benzyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.046914037
• LogD (pH = 7.4): 1.727215
• Log P: 2.5867822
• Molar Refractivity: 70.3626 cm^3
• Polarizability: 26.48776 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.31
• LOG S: -2.27
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5