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

• ChemBase编号: 20188
• 分子式: C13H19Cl2F3N2O2
• 平均质量: 363.2033696
• 单一同位素质量: 362.07756788
• SMILES: c1(C(F)(F)F)c(ccc(c1)N)OCCN1CCOCC1.Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)OCCN1CCOCC1.Cl.Cl
• InChI: InChI=1S/C13H17F3N2O2.2ClH/c14-13(15,16)11-9-10(17)1-2-12(11)20-8-5-18-3-6-19-7-4-18;;/h1-2,9H,3-8,17H2;2*1H
• InChIKey: LVGYZDRGPROQOW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09997053
• PubChem SID: 160983495
• PubChem CID: 46735582

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60982734
• LogD (pH = 7.4): 1.6123754
• Log P: 1.6646411
• 摩尔折射率: 70.2889 cm^3
• 极化性: 25.836752 Å^3
• 极化表面积: 47.72 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