2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)aniline

• ChemBase编号: 19761
• 分子式: C15H14F3NO
• 平均质量: 281.2729696
• 单一同位素质量: 281.10274873
• SMILES: C(c1cc(c(Oc2cc(cc(c2)C)C)cc1)N)(F)(F)F
• Canonical SMILES: Cc1cc(cc(c1)C)Oc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C15H14F3NO/c1-9-5-10(2)7-12(6-9)20-14-4-3-11(8-13(14)19)15(16,17)18/h3-8H,19H2,1-2H3
• InChIKey: UCXNTABIUVCKNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)aniline
• IUPAC传统名: 2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)aniline
• 别名: 2-(3,5-Dimethylphenoxy)-5-(trifluoromethyl)aniline

登记号

• MDL号: MFCD08687672
• PubChem SID: 160983068
• PubChem CID: 26189393

理论计算性质

• Acid pKa: 19.854445
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.549089
• LogD (pH = 7.4): 4.549296
• Log P: 4.5492983
• 摩尔折射率: 73.0553 cm^3
• 极化性: 26.33605 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false