tert-butyl(2,2,3,3,4,4,5,5-octafluoropentyl)amine

• ChemBase编号: 96269
• 分子式: C9H13F8N
• 平均质量: 287.1934456
• 单一同位素质量: 287.09202518
• SMILES: FC(C(C(F)F)(F)F)(C(CNC(C)(C)C)(F)F)F
• Canonical SMILES: FC(C(C(C(CNC(C)(C)C)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C9H13F8N/c1-6(2,3)18-4-7(12,13)9(16,17)8(14,15)5(10)11/h5,18H,4H2,1-3H3
• InChIKey: YDSAEWNTMYRFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl(2,2,3,3,4,4,5,5-octafluoropentyl)amine
• IUPAC传统名: tert-butyl(2,2,3,3,4,4,5,5-octafluoropentyl)amine
• 别名: N1-(tert-butyl)-2,2,3,3,4,4,5,5-octafluoropentan-1-amine

登记号

• MDL号: MFCD00726034
• PubChem SID: 162082918
• PubChem CID: 2781235

理论计算性质

• Acid pKa: 19.790304
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.073737
• LogD (pH = 7.4): 3.3233917
• Log P: 3.4293451
• 摩尔折射率: 47.0634 cm^3
• 极化性: 17.89228 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true