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

• ChemBase编号: 246326
• 分子式: C13H19Cl2F3N2O
• 平均质量: 347.2039696
• 单一同位素质量: 346.08265326
• SMILES: C(c1cc(NCCN2CCOCC2)ccc1)(F)(F)F.Cl.Cl
• Canonical SMILES: FC(c1cccc(c1)NCCN1CCOCC1)(F)F.Cl.Cl
• InChI: InChI=1S/C13H17F3N2O.2ClH/c14-13(15,16)11-2-1-3-12(10-11)17-4-5-18-6-8-19-9-7-18;;/h1-3,10,17H,4-9H2;2*1H
• InChIKey: BHJNBXHYUJWTTF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD23144286
• PubChem SID: 164302236
• PubChem CID: 71757955

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8212358
• LogD (pH = 7.4): 2.0300174
• Log P: 2.1240165
• 摩尔折射率: 69.3191 cm^3
• 极化性: 25.08777 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 119 - 121°C
• 疏水性(logP): 3.269

产品相关信息

• 纯度: 95%