N'-[(1Z)-amino[3,5-bis(trifluoromethyl)phenyl]methylidene](tert-butoxy)carbohydrazide

• ChemBase编号: 53797
• 分子式: C14H15F6N3O2
• 平均质量: 371.2782192
• 单一同位素质量: 371.10684606
• SMILES: N(/N=C(/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)\N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)\N
• InChI: InChI=1S/C14H15F6N3O2/c1-12(2,3)25-11(24)23-22-10(21)7-4-8(13(15,16)17)6-9(5-7)14(18,19)20/h4-6H,1-3H3,(H2,21,22)(H,23,24)
• InChIKey: ZEZHXOHZUCWNRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1Z)-amino[3,5-bis(trifluoromethyl)phenyl]methylidene](tert-butoxy)carbohydrazide
• IUPAC传统名: N'-[(1Z)-amino[3,5-bis(trifluoromethyl)phenyl]methylidene]tert-butoxycarbohydrazide
• 别名: N'-[1-Amino-1-(3,5-bis-(trifluoromethyl)phenyl)methylidene]-hydrazinecarboxylic acid tert-butyl ester

登记号

• MDL号: MFCD10568191
• PubChem SID: 162058560
• PubChem CID: 50998921

理论计算性质

• Acid pKa: 8.896298
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7321303
• LogD (pH = 7.4): 3.7211218
• Log P: 3.7332127
• 摩尔折射率: 77.5581 cm^3
• 极化性: 27.864286 Å^3
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%