2,5-bis(pentafluoroethoxy)aniline

• ChemBase编号: 96267
• 分子式: C10H5F10NO2
• 平均质量: 361.136232
• 单一同位素质量: 361.01606061
• SMILES: O(c1ccc(cc1N)OC(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F
• Canonical SMILES: Nc1cc(ccc1OC(C(F)(F)F)(F)F)OC(C(F)(F)F)(F)F
• InChI: InChI=1S/C10H5F10NO2/c11-7(12,13)9(17,18)22-4-1-2-6(5(21)3-4)23-10(19,20)8(14,15)16/h1-3H,21H2
• InChIKey: KAOFKBJKSXWOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-bis(pentafluoroethoxy)aniline
• IUPAC传统名: 2,5-bis(pentafluoroethoxy)aniline
• 别名: 2,5-di(1,1,2,2,2-pentafluoroethoxy)aniline

登记号

• MDL号: MFCD00729096
• PubChem SID: 162082916
• PubChem CID: 2781232

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.434895
• LogD (pH = 7.4): 4.43544
• Log P: 4.435447
• 摩尔折射率: 55.7152 cm^3
• 极化性: 19.690987 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true