1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-4,4,4-trifluorobutan-1-one

• ChemBase ID: 577593
• Molecular Formular: C12H21F3N2O2
• Molecular Mass: 282.3025496
• Monoisotopic Mass: 282.15551258
• SMILES: N1(C(=O)CCC(F)(F)F)CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C12H21F3N2O2/c1-16(2)6-4-10-9-17(7-8-19-10)11(18)3-5-12(13,14)15/h10H,3-9H2,1-2H3
• InChIKey: CHWOYGGAXZZVCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-4,4,4-trifluorobutan-1-one
• IUPAC Traditional name: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-4,4,4-trifluorobutan-1-one
• Synonyms: N,N-dimethyl-2-[4-(4,4,4-trifluorobutanoyl)-2-morpholinyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5895905
• LogD (pH = 7.4): -1.0625306
• Log P: 0.67220074
• Molar Refractivity: 65.8997 cm^3
• Polarizability: 24.917538 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.12
• LOG S: -0.73
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4