4-[2-(piperidin-1-yl)ethoxy]-3-(trifluoromethyl)aniline dihydrochloride

• ChemBase编号: 20189
• 分子式: C14H21Cl2F3N2O
• 平均质量: 361.2305496
• 单一同位素质量: 360.09830332
• SMILES: c1(C(F)(F)F)c(ccc(c1)N)OCCN1CCCCC1.Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)OCCN1CCCCC1.Cl.Cl
• InChI: InChI=1S/C14H19F3N2O.2ClH/c15-14(16,17)12-10-11(18)4-5-13(12)20-9-8-19-6-2-1-3-7-19;;/h4-5,10H,1-3,6-9,18H2;2*1H
• InChIKey: VNSWNPCQGJCFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(piperidin-1-yl)ethoxy]-3-(trifluoromethyl)aniline dihydrochloride
• IUPAC传统名: 4-[2-(piperidin-1-yl)ethoxy]-3-(trifluoromethyl)aniline dihydrochloride
• 别名: 4-[2-(1-Piperidinyl)ethoxy]-3-(trifluoromethyl)-phenylamine dihydrochloride

登记号

• MDL号: MFCD11506377
• PubChem SID: 160983496
• PubChem CID: 46735583

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2917387
• LogD (pH = 7.4): 1.4267168
• Log P: 2.7335076
• 摩尔折射率: 73.3564 cm^3
• 极化性: 26.889519 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 5
• 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