4-[2-(diethylamino)ethoxy]-2-(trifluoromethyl)aniline dihydrochloride

• ChemBase编号: 20250
• 分子式: C13H21Cl2F3N2O
• 平均质量: 349.2198496
• 单一同位素质量: 348.09830332
• SMILES: c1c(c(cc(c1)OCCN(CC)CC)C(F)(F)F)N.Cl.Cl
• Canonical SMILES: CCN(CCOc1ccc(c(c1)C(F)(F)F)N)CC.Cl.Cl
• InChI: InChI=1S/C13H19F3N2O.2ClH/c1-3-18(4-2)7-8-19-10-5-6-12(17)11(9-10)13(14,15)16;;/h5-6,9H,3-4,7-8,17H2,1-2H3;2*1H
• InChIKey: KDIMWUARKBLYGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(diethylamino)ethoxy]-2-(trifluoromethyl)aniline dihydrochloride
• IUPAC传统名: 4-[2-(diethylamino)ethoxy]-2-(trifluoromethyl)aniline dihydrochloride
• 别名: N-{2-[4-Amino-3-(trifluoromethyl)phenoxy]ethyl}-N,N-diethylamine dihydrochloride

登记号

• MDL号: MFCD10687209
• PubChem SID: 160983557
• PubChem CID: 46735585

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7539392
• LogD (pH = 7.4): 0.62597275
• Log P: 2.5967574
• 摩尔折射率: 70.7116 cm^3
• 极化性: 25.774086 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 7
• 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