8-(trifluoromethyl)-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline

• ChemBase编号: 771839
• 分子式: C15H12F6N2O
• 平均质量: 350.2589992
• 单一同位素质量: 350.08538233
• SMILES: c1(C(F)(F)F)c2c(c(N3CC(C(F)(F)F)OCC3)ccn2)ccc1
• Canonical SMILES: FC(C1OCCN(C1)c1ccnc2c1cccc2C(F)(F)F)(F)F
• InChI: InChI=1S/C15H12F6N2O/c16-14(17,18)10-3-1-2-9-11(4-5-22-13(9)10)23-6-7-24-12(8-23)15(19,20)21/h1-5,12H,6-8H2
• InChIKey: MRVMHLDWKRRDGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(trifluoromethyl)-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• IUPAC传统名: 8-(trifluoromethyl)-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• 别名: 8-(trifluoromethyl)-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9875293
• LogD (pH = 7.4): 3.8548167
• Log P: 3.9131556
• 摩尔折射率: 74.5764 cm^3
• 极化性: 27.811935 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.34
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3