2-chloro-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)acetamide

• ChemBase编号: 42335
• 分子式: C10H10Cl2F3N3O
• 平均质量: 316.1071096
• 单一同位素质量: 315.01530198
• SMILES: c1(cc(c(nc1)NCCNC(=O)CCl)Cl)C(F)(F)F
• Canonical SMILES: ClCC(=O)NCCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H10Cl2F3N3O/c11-4-8(19)16-1-2-17-9-7(12)3-6(5-18-9)10(13,14)15/h3,5H,1-2,4H2,(H,16,19)(H,17,18)
• InChIKey: PXOKQWFQXCEYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)acetamide
• IUPAC传统名: 2-chloro-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)acetamide
• 别名: 2-Chloro-N-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)acetamide; 2-[2-(Chloroacetylamino)ethyl]-3-chloro-5-(trifluoromethyl)pyridine; 2-Chloro-N-(2-([3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino)ethylacetamide

登记号

• MDL号: MFCD00126811
• PubChem SID: 162047098
• PubChem CID: 2773479

理论计算性质

• Acid pKa: 10.577195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8570043
• LogD (pH = 7.4): 1.8635653
• Log P: 1.8639088
• 摩尔折射率: 67.3337 cm^3
• 极化性: 24.388107 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 105 - 107 °C; 105-107°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%