bis[(2-chloro-6-fluorophenyl)methyl]amino N-(2,2-dichloroethanimidoyl)carbamate

• ChemBase编号: 95661
• 分子式: C17H13Cl4F2N3O2
• 平均质量: 471.1128264
• 单一同位素质量: 468.97299383
• SMILES: N(C(=O)ON(Cc1c(cccc1Cl)F)Cc1c(cccc1Cl)F)C(=N)C(Cl)Cl
• Canonical SMILES: O=C(NC(=N)C(Cl)Cl)ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H13Cl4F2N3O2/c18-11-3-1-5-13(22)9(11)7-26(28-17(27)25-16(24)15(20)21)8-10-12(19)4-2-6-14(10)23/h1-6,15H,7-8H2,(H2,24,25,27)
• InChIKey: XUCQAHCVASUTHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis[(2-chloro-6-fluorophenyl)methyl]amino N-(2,2-dichloroethanimidoyl)carbamate
• IUPAC传统名: bis[(2-chloro-6-fluorophenyl)methyl]amino N-(2,2-dichloroethanimidoyl)carbamate
• 别名: N,N-bis(2-chloro-6-fluorobenzyl)-N-({[(2,2-dichloroethanimidoyl)amino]carbonyl}oxy)amine

登记号

• MDL号: MFCD00121222
• PubChem SID: 162082310
• PubChem CID: 9582278

理论计算性质

• Acid pKa: 6.544951
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.4268084
• LogD (pH = 7.4): 4.807351
• Log P: 5.459859
• 摩尔折射率: 115.5675 cm^3
• 极化性: 40.396046 Å^3
• 极化表面积: 65.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false