2-(3,4-dichlorophenyl)-4-(3,3,4,4-tetrafluorobutyl)morpholine

• ChemBase编号: 532510
• 分子式: C14H15Cl2F4NO
• 平均质量: 360.1746128
• 单一同位素质量: 359.04668235
• SMILES: C(CCN1CC(c2cc(c(cc2)Cl)Cl)OCC1)(C(F)F)(F)F
• Canonical SMILES: FC(C(CCN1CCOC(C1)c1ccc(c(c1)Cl)Cl)(F)F)F
• InChI: InChI=1S/C14H15Cl2F4NO/c15-10-2-1-9(7-11(10)16)12-8-21(5-6-22-12)4-3-14(19,20)13(17)18/h1-2,7,12-13H,3-6,8H2
• InChIKey: XYMIJSGQHBAZEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-(3,3,4,4-tetrafluorobutyl)morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(3,3,4,4-tetrafluorobutyl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-(3,3,4,4-tetrafluorobutyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0391245
• LogD (pH = 7.4): 4.394215
• Log P: 4.40128
• 摩尔折射率: 76.6352 cm^3
• 极化性: 29.562897 Å^3
• 极化表面积: 12.47 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: 2
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.15
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5