3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine-1-carbonitrile

• ChemBase编号: 100677
• 分子式: C13H10F13IN2
• 平均质量: 568.1156116
• 单一同位素质量: 567.96811319
• SMILES: N1(C#N)CC(CC(F)(F)C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)C(C1)CI
• Canonical SMILES: ICC1CN(CC1CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C#N
• InChI: InChI=1S/C13H10F13IN2/c14-8(15,1-6-3-29(5-28)4-7(6)2-27)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6-7H,1-4H2
• InChIKey: WQEMREJSEOLXRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine-1-carbonitrile
• IUPAC传统名: 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine-1-carbonitrile
• 别名: N-Cyano-3-(iodomethyl)-4-(1H,1H-perfluoroheptyl)pyrrolidine

登记号

• MDL号: MFCD01631706
• PubChem SID: 162086890
• PubChem CID: 2736738

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.8092723
• LogD (pH = 7.4): 5.8092723
• Log P: 5.8092723
• 摩尔折射率: 79.6822 cm^3
• 极化性: 29.723877 Å^3
• 极化表面积: 27.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant