2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)aniline

• ChemBase编号: 47665
• 分子式: C13H17F3N2
• 平均质量: 258.2826896
• 单一同位素质量: 258.13438321
• SMILES: C(c1cc(c(N2CCC(CC2)C)cc1)N)(F)(F)F
• Canonical SMILES: CC1CCN(CC1)c1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C13H17F3N2/c1-9-4-6-18(7-5-9)12-3-2-10(8-11(12)17)13(14,15)16/h2-3,8-9H,4-7,17H2,1H3
• InChIKey: KSTMIUZGZUTXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)aniline
• IUPAC传统名: 2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)aniline
• 别名: 2-(4-Methyl-1-piperidinyl)-5-(trifluoromethyl)-phenylamine

登记号

• MDL号: MFCD03034595
• PubChem SID: 162052428
• PubChem CID: 729328

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2183497
• LogD (pH = 7.4): 3.2669413
• Log P: 3.2675974
• 摩尔折射率: 67.8513 cm^3
• 极化性: 23.973232 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