hydrazinium 2,2,2-trifluoro-N-(trifluoroacetyl)ethanecarbohydrazonate

• ChemBase编号: 96725
• 分子式: C4H6F6N4O2
• 平均质量: 256.1064592
• 单一同位素质量: 256.03949477
• SMILES: N(=C(\C(F)(F)F)/[O-])/NC(=O)C(F)(F)F.[NH3+]N
• Canonical SMILES: O=C(C(F)(F)F)N/N=C(/C(F)(F)F)\[O-].N[NH3+]
• InChI: InChI=1S/C4H2F6N2O2.H4N2/c5-3(6,7)1(13)11-12-2(14)4(8,9)10;1-2/h(H,11,13)(H,12,14);1-2H2
• InChIKey: PMVIDYMSSRPNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hydrazinium 2,2,2-trifluoro-N-(trifluoroacetyl)ethanecarbohydrazonate
• IUPAC传统名: diazanium 2,2,2-trifluoro-N-(trifluoroacetyl)ethanecarbohydrazonate
• 别名: hydrazinium N1-(2,2,2-trifluoroacetyl)-2,2,2-trifluoroethanehydrazonoate

登记号

• MDL号: MFCD00833172
• PubChem SID: 162083374
• PubChem CID: 9582368

理论计算性质

• Acid pKa: -2.598805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0649328
• LogD (pH = 7.4): -2.064963
• Log P: 1.4645237
• 摩尔折射率: 40.4242 cm^3
• 极化性: 10.667472 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true