4-(aminomethyl)-N-ethyl-2-fluoro-N-methylaniline dihydrochloride

• ChemBase编号: 272125
• 分子式: C10H17Cl2FN2
• 平均质量: 255.1597832
• 单一同位素质量: 254.07528213
• SMILES: c1(c(cc(cc1)CN)F)N(CC)C.Cl.Cl
• Canonical SMILES: CCN(c1ccc(cc1F)CN)C.Cl.Cl
• InChI: InChI=1S/C10H15FN2.2ClH/c1-3-13(2)10-5-4-8(7-12)6-9(10)11;;/h4-6H,3,7,12H2,1-2H3;2*1H
• InChIKey: YJUSQFDOOWIRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(aminomethyl)-N-ethyl-2-fluoro-N-methylaniline dihydrochloride
• IUPAC传统名: 4-(aminomethyl)-N-ethyl-2-fluoro-N-methylaniline dihydrochloride
• 别名: 4-(aminomethyl)-N-ethyl-2-fluoro-N-methylaniline dihydrochloride

登记号

• MDL号: MFCD18089506
• PubChem SID: 164328035
• PubChem CID: 50988335

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2766457
• LogD (pH = 7.4): -0.30164498
• Log P: 1.706568
• 摩尔折射率: 53.925 cm^3
• 极化性: 20.005203 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 198 - 200°C
• 疏水性(logP): 2.102

产品相关信息

• 纯度: 95%