4-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)aniline

• ChemBase编号: 269681
• 分子式: C13H17F3N2O
• 平均质量: 274.2820896
• 单一同位素质量: 274.12929783
• SMILES: c1(c(N2CC(OC(C2)C)C)ccc(c1)N)C(F)(F)F
• Canonical SMILES: CC1OC(C)CN(C1)c1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C13H17F3N2O/c1-8-6-18(7-9(2)19-8)12-4-3-10(17)5-11(12)13(14,15)16/h3-5,8-9H,6-7,17H2,1-2H3
• InChIKey: OQAJFFBDOUYWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)aniline
• IUPAC传统名: 4-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)aniline
• 别名: 4-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)aniline

登记号

• MDL号: MFCD12876414
• PubChem SID: 164325591
• PubChem CID: 50987797

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.646666
• LogD (pH = 7.4): 2.743475
• Log P: 2.7448618
• 摩尔折射率: 69.0728 cm^3
• 极化性: 24.732866 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 122 - 124°C
• 疏水性(logP): 2.872

产品相关信息

• 纯度: 95%