7-fluoro-2-methyl-4-[2-(trifluoromethyl)morpholine-4-carbonyl]quinoline

• ChemBase ID: 690181
• Molecular Formular: C16H14F4N2O2
• Molecular Mass: 342.2881728
• Monoisotopic Mass: 342.09914058
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C16H14F4N2O2/c1-9-6-12(11-3-2-10(17)7-13(11)21-9)15(23)22-4-5-24-14(8-22)16(18,19)20/h2-3,6-7,14H,4-5,8H2,1H3
• InChIKey: PRAFBXBOLPPCPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methyl-4-[2-(trifluoromethyl)morpholine-4-carbonyl]quinoline
• IUPAC Traditional name: 7-fluoro-2-methyl-4-[2-(trifluoromethyl)morpholine-4-carbonyl]quinoline
• Synonyms: 7-fluoro-2-methyl-4-{[2-(trifluoromethyl)-4-morpholinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4982016
• LogD (pH = 7.4): 2.4993136
• Log P: 2.499328
• Molar Refractivity: 77.8538 cm^3
• Polarizability: 29.750046 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.74
• LOG S: -3.18
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2