{amino[3,5-bis(trifluoromethyl)phenyl]methylidene}amino N-(trichloroethenyl)carbamate

• ChemBase编号: 95580
• 分子式: C12H6Cl3F6N3O2
• 平均质量: 444.5443592
• 单一同位素质量: 442.94297881
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)O/N=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)/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H6Cl3F6N3O2/c13-7(14)8(15)23-10(25)26-24-9(22)4-1-5(11(16,17)18)3-6(2-4)12(19,20)21/h1-3H,(H2,22,24)(H,23,25)
• InChIKey: ZHZVXZUMWRUFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {amino[3,5-bis(trifluoromethyl)phenyl]methylidene}amino N-(trichloroethenyl)carbamate
• IUPAC传统名: {amino[3,5-bis(trifluoromethyl)phenyl]methylidene}amino N-(trichloroethenyl)carbamate
• 别名: N'-({[(1,2,2-Trichlorovinyl)amino]carbonyl}oxy)-3,5-bis(trifluoromethyl)benzenecarboximidamide

登记号

• MDL号: MFCD00119718
• PubChem SID: 162082229
• PubChem CID: 9555545

理论计算性质

• Acid pKa: 10.680213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.748229
• LogD (pH = 7.4): 4.7494473
• Log P: 4.749667
• 摩尔折射率: 102.6945 cm^3
• 极化性: 30.0647 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