2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl N-[3-(trifluoromethyl)phenyl]carbamate

• ChemBase编号: 95973
• 分子式: C12H12Cl3F3NO5P
• 平均质量: 444.5553506
• 单一同位素质量: 442.94707682
• SMILES: P(=O)(C(C(Cl)(Cl)Cl)OC(=O)Nc1cc(ccc1)C(F)(F)F)(OC)OC
• Canonical SMILES: COP(=O)(C(C(Cl)(Cl)Cl)OC(=O)Nc1cccc(c1)C(F)(F)F)OC
• InChI: InChI=1S/C12H12Cl3F3NO5P/c1-22-25(21,23-2)9(11(13,14)15)24-10(20)19-8-5-3-4-7(6-8)12(16,17)18/h3-6,9H,1-2H3,(H,19,20)
• InChIKey: CDMXYWJALODUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl N-[3-(trifluoromethyl)phenyl]carbamate
• IUPAC传统名: 2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl N-[3-(trifluoromethyl)phenyl]carbamate
• 别名: dimethyl [2,2,2-trichloro-1-({[3-(trifluoromethyl)anilino]carbonyl}oxy)ethyl]phosphonate

登记号

• MDL号: MFCD00100256
• PubChem SID: 162082622
• PubChem CID: 2780744

理论计算性质

• Acid pKa: 12.868344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4406757
• LogD (pH = 7.4): 4.4406743
• Log P: 4.4406757
• 摩尔折射率: 87.8488 cm^3
• 极化性: 33.484524 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true