4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)aniline dihydrochloride

• ChemBase编号: 20174
• 分子式: C11H17Cl2F3N2O
• 平均质量: 321.1666896
• 单一同位素质量: 320.06700319
• SMILES: c1(C(F)(F)F)c(ccc(c1)N)OCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCOc1ccc(cc1C(F)(F)F)N)C.Cl.Cl
• InChI: InChI=1S/C11H15F3N2O.2ClH/c1-16(2)5-6-17-10-4-3-8(15)7-9(10)11(12,13)14;;/h3-4,7H,5-6,15H2,1-2H3;2*1H
• InChIKey: YKWDMJCDXQYEIO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09997051
• PubChem SID: 160983481
• PubChem CID: 46735578

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.204947
• LogD (pH = 7.4): 0.49293596
• Log P: 1.8831416
• 摩尔折射率: 61.2144 cm^3
• 极化性: 22.14529 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