4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)aniline dihydrochloride

• ChemBase编号: 66280
• 分子式: C13H19Cl2F3N2
• 平均质量: 331.2045696
• 单一同位素质量: 330.08773864
• SMILES: N1(CCC(CC1)C)c1c(cc(cc1)N)C(F)(F)F.Cl.Cl
• Canonical SMILES: CC1CCN(CC1)c1ccc(cc1C(F)(F)F)N.Cl.Cl
• InChI: InChI=1S/C13H17F3N2.2ClH/c1-9-4-6-18(7-5-9)12-3-2-10(17)8-11(12)13(14,15)16;;/h2-3,8-9H,4-7,17H2,1H3;2*1H
• InChIKey: FEHIEDHHFYKBPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)aniline dihydrochloride
• IUPAC传统名: 4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)aniline dihydrochloride
• 别名: 4-Methyl-1-(4-amino-2-trifluoromethylphenyl)piperidine dihydrochloride; 4-Methyl-1-(4-amino-2-trifluoromethylphenyl)-piperidine dihydrochloride

登记号

• CAS号: 1189494-84-5
• MDL号: MFCD05865076
• PubChem SID: 162032019
• PubChem CID: 45036887

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1550245
• LogD (pH = 7.4): 3.26598
• Log P: 3.2675974
• 摩尔折射率: 67.8513 cm^3
• 极化性: 23.972614 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%