2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)aniline

• ChemBase编号: 96487
• 分子式: C9H7F6NO
• 平均质量: 259.1483992
• 单一同位素质量: 259.04318317
• SMILES: O(c1c(cc(cc1)C(F)(F)F)N)CC(F)(F)F
• Canonical SMILES: Nc1cc(ccc1OCC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H7F6NO/c10-8(11,12)4-17-7-2-1-5(3-6(7)16)9(13,14)15/h1-3H,4,16H2
• InChIKey: YNQOGGRDSJWRMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)aniline
• IUPAC传统名: 2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)aniline
• 别名: 2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)aniline

登记号

• MDL号: MFCD00238999
• PubChem SID: 162083136
• PubChem CID: 737216

理论计算性质

• Acid pKa: 19.857279
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8182173
• LogD (pH = 7.4): 2.819576
• Log P: 2.8195934
• 摩尔折射率: 48.6454 cm^3
• 极化性: 16.912384 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true