{1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-ylidene}amino N-(trichloroethenyl)carbamate

• ChemBase编号: 95581
• 分子式: C14H8Cl3F6N3O2
• 平均质量: 470.5816392
• 单一同位素质量: 468.95862887
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)O/N=C(/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)\N
• Canonical SMILES: N/C(=N\OC(=O)NC(=C(Cl)Cl)Cl)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H8Cl3F6N3O2/c15-10(16)11(17)25-12(27)28-26-9(24)2-1-6-3-7(13(18,19)20)5-8(4-6)14(21,22)23/h1-5H,(H2,24,26)(H,25,27)
• InChIKey: LSCMGXNHNNJXME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-ylidene}amino N-(trichloroethenyl)carbamate
• IUPAC传统名: {1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-ylidene}amino N-(trichloroethenyl)carbamate
• 别名: 3-[3,5-bis(trifluoromethyl)phenyl]-N'-({[(1,2,2-trichlorovinyl)amino]carbonyl}oxy)prop-2-enimidamide

登记号

• MDL号: MFCD00119719
• PubChem SID: 162082230
• PubChem CID: 9582273

理论计算性质

• Acid pKa: 10.680386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.2411933
• LogD (pH = 7.4): 5.254547
• Log P: 5.254925
• 摩尔折射率: 112.4402 cm^3
• 极化性: 33.38967 Å^3
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false