2-(trifluoromethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]morpholine

• ChemBase编号: 836243
• 分子式: C12H13F6N3O
• 平均质量: 329.2415392
• 单一同位素质量: 329.09628137
• SMILES: c1(N2CC(C(F)(F)F)OCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCOC(C1)C(F)(F)F)(F)F
• InChI: InChI=1S/C12H13F6N3O/c13-11(14,15)3-1-8-2-4-19-10(20-8)21-5-6-22-9(7-21)12(16,17)18/h2,4,9H,1,3,5-7H2
• InChIKey: RJEZEEVYESCGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trifluoromethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 2-(trifluoromethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]morpholine
• 别名: 2-(trifluoromethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0904808
• LogD (pH = 7.4): 3.099449
• Log P: 3.0995643
• 摩尔折射率: 65.8944 cm^3
• 极化性: 23.499306 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.88
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3