(E)-N-{2-amino-2-[3,5-bis(trifluoromethyl)phenyl]ethylidene}hydroxylamine

• ChemBase编号: 180247
• 分子式: C10H8F6N2O
• 平均质量: 286.1737392
• 单一同位素质量: 286.05408221
• SMILES: C(c1cc(C(F)(F)F)cc(c1)C(/C=N/O)N)(F)(F)F
• Canonical SMILES: NC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C=N/O
• InChI: InChI=1S/C10H8F6N2O/c11-9(12,13)6-1-5(8(17)4-18-19)2-7(3-6)10(14,15)16/h1-4,8,19H,17H2/b18-4+
• InChIKey: DIQCUSJNWHOORW-JJPRUIFNSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{2-amino-2-[3,5-bis(trifluoromethyl)phenyl]ethylidene}hydroxylamine
• IUPAC传统名: (E)-N-{2-amino-2-[3,5-bis(trifluoromethyl)phenyl]ethylidene}hydroxylamine
• 别名: 2-amino-2-(3,5-bis(trifluoromethyl)phenyl)acetaldehyde oxime

登记号

• PubChem SID: 164236157
• PubChem CID: 56972245

理论计算性质

• Acid pKa: 6.5014606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45744663
• LogD (pH = 7.4): 1.398536
• Log P: 1.3825972
• 摩尔折射率: 55.205 cm^3
• 极化性: 19.738617 Å^3
• 极化表面积: 58.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true