1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-amine

• ChemBase编号: 274938
• 分子式: C12H15F3N2
• 平均质量: 244.2561096
• 单一同位素质量: 244.11873315
• SMILES: C(c1ccc(CN2CC(CC2)N)cc1)(F)(F)F
• Canonical SMILES: NC1CCN(C1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H15F3N2/c13-12(14,15)10-3-1-9(2-4-10)7-17-6-5-11(16)8-17/h1-4,11H,5-8,16H2
• InChIKey: QPMFCOOSBGLJNO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09026530
• PubChem SID: 164330848
• PubChem CID: 16244577

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.1491773
• LogD (pH = 7.4): -0.30361277
• Log P: 1.9437091
• 摩尔折射率: 61.0908 cm^3
• 极化性: 22.867281 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): 2.316

产品相关信息

• 纯度: 95%