2,2,2-trifluoroethyl N-[2-chloro-5-(dimethylcarbamoyl)phenyl]carbamate

• ChemBase编号: 264744
• 分子式: C12H12ClF3N2O3
• 平均质量: 324.6834896
• 单一同位素质量: 324.04885459
• SMILES: C(=O)(c1cc(NC(=O)OCC(F)(F)F)c(cc1)Cl)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)NC(=O)OCC(F)(F)F)Cl)C
• InChI: InChI=1S/C12H12ClF3N2O3/c1-18(2)10(19)7-3-4-8(13)9(5-7)17-11(20)21-6-12(14,15)16/h3-5H,6H2,1-2H3,(H,17,20)
• InChIKey: HCNQIHYTGJUEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-[2-chloro-5-(dimethylcarbamoyl)phenyl]carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-[2-chloro-5-(dimethylcarbamoyl)phenyl]carbamate
• 别名: 2,2,2-trifluoroethyl N-[2-chloro-5-(dimethylcarbamoyl)phenyl]carbamate

登记号

• MDL号: MFCD18838649
• PubChem SID: 164320654
• PubChem CID: 53619520

理论计算性质

• Acid pKa: 12.214016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6873803
• LogD (pH = 7.4): 2.6873744
• Log P: 2.6873806
• 摩尔折射率: 71.6713 cm^3
• 极化性: 25.796057 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 96 - 98°C
• 疏水性(logP): 1.501

产品相关信息

• 纯度: 95%