1-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-4-(trifluoromethyl)benzene-1,2-diamine

• ChemBase编号: 42592
• 分子式: C15H13ClF6N4
• 平均质量: 398.7339392
• 单一同位素质量: 398.07329344
• SMILES: c1(cc(c(nc1)NCCNc1c(cc(cc1)C(F)(F)F)N)Cl)C(F)(F)F
• Canonical SMILES: Nc1cc(ccc1NCCNc1ncc(cc1Cl)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H13ClF6N4/c16-10-5-9(15(20,21)22)7-26-13(10)25-4-3-24-12-2-1-8(6-11(12)23)14(17,18)19/h1-2,5-7,24H,3-4,23H2,(H,25,26)
• InChIKey: XIQLRNWPEGTPPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-4-(trifluoromethyl)benzene-1,2-diamine
• IUPAC传统名: 1-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-4-(trifluoromethyl)benzene-1,2-diamine
• 别名: N~1~-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl ]amino}ethyl)-4-(trifluoromethyl)-1,2-benzenediami; N~1~-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-4-(trifluoromethyl)-1,2-benzenediamine; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]-2-[2-amino-4-(trifluoromethyl)anilino]ethane 97%

登记号

• MDL号: MFCD00793113
• PubChem SID: 162047355
• PubChem CID: 2773866

理论计算性质

• Acid pKa: 18.407696
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.569817
• LogD (pH = 7.4): 3.6273494
• Log P: 3.6281238
• 摩尔折射率: 90.1438 cm^3
• 极化性: 30.636068 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 143 - 145 °C; 143-145°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%