{1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl}methanamine

• ChemBase编号: 264694
• 分子式: C12H15F3N2O
• 平均质量: 260.2555096
• 单一同位素质量: 260.11364777
• SMILES: N1(c2ccc(OC(F)(F)F)cc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C12H15F3N2O/c13-12(14,15)18-11-3-1-10(2-4-11)17-6-5-9(7-16)8-17/h1-4,9H,5-8,16H2
• InChIKey: ZPAJVKGSUPURKS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09936097
• PubChem SID: 164320604
• PubChem CID: 24697349

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27723637
• LogD (pH = 7.4): 0.44528586
• Log P: 2.781168
• 摩尔折射率: 59.0569 cm^3
• 极化性: 23.275494 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.185

产品相关信息

• 纯度: 95%