{1-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]ethyl}(methyl)amine hydrochloride

• ChemBase编号: 55264
• 分子式: C13H20ClFN2
• 平均质量: 258.7627032
• 单一同位素质量: 258.12990455
• SMILES: c1(N2CCCC2)c(cc(cc1)C(NC)C)F.Cl
• Canonical SMILES: CNC(c1ccc(c(c1)F)N1CCCC1)C.Cl
• InChI: InChI=1S/C13H19FN2.ClH/c1-10(15-2)11-5-6-13(12(14)9-11)16-7-3-4-8-16;/h5-6,9-10,15H,3-4,7-8H2,1-2H3;1H
• InChIKey: WQIQBLBXAISDMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]ethyl}(methyl)amine hydrochloride
• IUPAC传统名: {1-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]ethyl}(methyl)amine hydrochloride
• 别名: [1-(3-Fluoro-4-pyrrolidin-1-ylphenyl)ethyl]-methylamine hydrochloride

登记号

• MDL号: MFCD18071173
• PubChem SID: 162060027
• PubChem CID: 56773528

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.58239007
• LogD (pH = 7.4): 0.42878973
• Log P: 2.604713
• 摩尔折射率: 65.9108 cm^3
• 极化性: 24.800192 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3
• 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