{1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl}methanamine

• ChemBase编号: 276548
• 分子式: C13H17F3N2
• 平均质量: 258.2826896
• 单一同位素质量: 258.13438321
• SMILES: C(c1ccc(C2N(CCC2CN)C)cc1)(F)(F)F
• Canonical SMILES: NCC1CCN(C1c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C13H17F3N2/c1-18-7-6-10(8-17)12(18)9-2-4-11(5-3-9)13(14,15)16/h2-5,10,12H,6-8,17H2,1H3
• InChIKey: IXNHRSPFKLGGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl}methanamine
• IUPAC传统名: {1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl}methanamine
• 别名: {1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl}methanamine

登记号

• MDL号: MFCD19572167
• PubChem SID: 164332458
• PubChem CID: 54594233

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.622862
• LogD (pH = 7.4): -1.3423293
• Log P: 2.1210248
• 摩尔折射率: 65.7446 cm^3
• 极化性: 24.68865 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

• 疏水性(logP): 1.895

产品相关信息

• 纯度: 95%