2-(3,4-dimethylphenoxy)-5-(trifluoromethyl)aniline

• ChemBase编号: 19760
• 分子式: C15H14F3NO
• 平均质量: 281.2729696
• 单一同位素质量: 281.10274873
• SMILES: C(c1cc(c(Oc2cc(c(cc2)C)C)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1Oc1ccc(c(c1)C)C)C(F)(F)F
• InChI: InChI=1S/C15H14F3NO/c1-9-3-5-12(7-10(9)2)20-14-6-4-11(8-13(14)19)15(16,17)18/h3-8H,19H2,1-2H3
• InChIKey: DSIYNDFOSHLWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenoxy)-5-(trifluoromethyl)aniline
• IUPAC传统名: 2-(3,4-dimethylphenoxy)-5-(trifluoromethyl)aniline
• 别名: 2-(3,4-Dimethylphenoxy)-5-(trifluoromethyl)aniline

登记号

• MDL号: MFCD08687671
• PubChem SID: 160983067
• PubChem CID: 19627053

理论计算性质

• Acid pKa: 19.857042
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.5490885
• LogD (pH = 7.4): 4.5492954
• Log P: 4.5492983
• 摩尔折射率: 73.0553 cm^3
• 极化性: 26.335413 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