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

• ChemBase编号: 122934
• 分子式: C12H17F3N2O
• 平均质量: 262.2713896
• 单一同位素质量: 262.12929783
• SMILES: C(Oc1c(CNCCN(C)C)cccc1)(F)(F)F
• Canonical SMILES: CN(CCNCc1ccccc1OC(F)(F)F)C
• InChI: InChI=1S/C12H17F3N2O/c1-17(2)8-7-16-9-10-5-3-4-6-11(10)18-12(13,14)15/h3-6,16H,7-9H2,1-2H3
• InChIKey: YAERGKPZJGOABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethylamino)ethyl]({[2-(trifluoromethoxy)phenyl]methyl})amine
• IUPAC传统名: [2-(dimethylamino)ethyl]({[2-(trifluoromethoxy)phenyl]methyl})amine
• 别名: N1,N1-dimethyl-N2-(2-(trifluoromethoxy)benzyl)ethane-1,2-diamine

登记号

• PubChem SID: 162217287
• PubChem CID: 16775609

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21548136
• LogD (pH = 7.4): 1.3881581
• Log P: 2.9813507
• 摩尔折射率: 60.3954 cm^3
• 极化性: 24.327496 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true