4-[3-(cyanomethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

• ChemBase编号: 129326
• 分子式: C15H11F3N4O2
• 平均质量: 336.2686496
• 单一同位素质量: 336.08341027
• SMILES: O=C1N(CC#N)C(C)(C)C(=O)N1c1cc(C(F)(F)F)c(cc1)C#N
• Canonical SMILES: N#CCN1C(=O)N(C(=O)C1(C)C)c1ccc(c(c1)C(F)(F)F)C#N
• InChI: InChI=1S/C15H11F3N4O2/c1-14(2)12(23)22(13(24)21(14)6-5-19)10-4-3-9(8-20)11(7-10)15(16,17)18/h3-4,7H,6H2,1-2H3
• InChIKey: ZVWXHSNUBLIKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyanomethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• IUPAC传统名: 4-[3-(cyanomethyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• 别名: RU-58642

登记号

• CAS号: 143782-63-2
• PubChem SID: 162223620
• PubChem CID: 9840708
• 维基百科标题: RU-58642

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9264971
• LogD (pH = 7.4): 1.9264971
• Log P: 1.9264971
• 摩尔折射率: 76.5835 cm^3
• 极化性: 27.903572 Å^3
• 极化表面积: 88.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true