{1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methanamine

• ChemBase编号: 308013
• 分子式: C12H17FN2
• 平均质量: 208.2751832
• 单一同位素质量: 208.13757677
• SMILES: N1(Cc2c(F)cccc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C12H17FN2/c13-12-4-2-1-3-11(12)9-15-6-5-10(7-14)8-15/h1-4,10H,5-9,14H2
• InChIKey: LPGFHFDNRSIKNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methanamine
• IUPAC传统名: {1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methanamine
• 别名: 1-[1-(2-fluorobenzyl)-3-pyrrolidinyl]methanamine

登记号

• CAS号: 1017417-50-3
• MDL号: MFCD09941662

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.8435013
• LogD (pH = 7.4): -1.7219944
• Log P: 1.3261111
• 摩尔折射率: 60.3171 cm^3
• 极化性: 23.346125 Å^3
• 极化表面积: 29.26 Å^2