2,2,3,3,4,4,5,5-octafluoropentanenitrile

• ChemBase编号: 96274
• 分子式: C5HF8N
• 平均质量: 227.0553656
• 单一同位素质量: 226.9981248
• SMILES: N#CC(C(C(C(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: N#CC(C(C(C(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5HF8N/c6-2(7)4(10,11)5(12,13)3(8,9)1-14/h2H
• InChIKey: RLAXGPNFIAFXPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5-octafluoropentanenitrile
• IUPAC传统名: 2,2,3,3,4,4,5,5-octafluoropentanenitrile
• 别名: 2,2,3,3,4,4,5,5-octafluoropentanenitrile

登记号

• MDL号: MFCD00816724
• PubChem SID: 162082923
• PubChem CID: 2781241

理论计算性质

• Acid pKa: 19.771378
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.5800993
• LogD (pH = 7.4): 2.5800993
• Log P: 2.5800993
• 摩尔折射率: 25.7475 cm^3
• 极化性: 9.885614 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true