[2-(dimethylamino)ethyl]({[4-(trifluoromethyl)phenyl]methyl})amine

• ChemBase编号: 264180
• 分子式: C12H17F3N2
• 平均质量: 246.2719896
• 单一同位素质量: 246.13438321
• SMILES: C(c1ccc(cc1)CNCCN(C)C)(F)(F)F
• Canonical SMILES: CN(CCNCc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C12H17F3N2/c1-17(2)8-7-16-9-10-3-5-11(6-4-10)12(13,14)15/h3-6,16H,7-9H2,1-2H3
• InChIKey: RGHPYGSBYHJEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethylamino)ethyl]({[4-(trifluoromethyl)phenyl]methyl})amine
• IUPAC传统名: [2-(dimethylamino)ethyl]({[4-(trifluoromethyl)phenyl]methyl})amine
• 别名: [2-(dimethylamino)ethyl]({[4-(trifluoromethyl)phenyl]methyl})amine

登记号

• MDL号: MFCD06011677
• PubChem SID: 164320090
• PubChem CID: 4030580

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7915506
• LogD (pH = 7.4): 0.45869452
• Log P: 2.4280877
• 摩尔折射率: 63.2988 cm^3
• 极化性: 23.573055 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.773

产品相关信息

• 纯度: 95%