2-(3-tert-butylphenoxy)-5-(trifluoromethyl)aniline

• ChemBase编号: 19757
• 分子式: C17H18F3NO
• 平均质量: 309.3261296
• 单一同位素质量: 309.13404886
• SMILES: C(c1cc(c(Oc2cc(C(C)(C)C)ccc2)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1Oc1cccc(c1)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C17H18F3NO/c1-16(2,3)11-5-4-6-13(9-11)22-15-8-7-12(10-14(15)21)17(18,19)20/h4-10H,21H2,1-3H3
• InChIKey: BQUIBPAGRNVUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-tert-butylphenoxy)-5-(trifluoromethyl)aniline
• IUPAC传统名: 2-(3-tert-butylphenoxy)-5-(trifluoromethyl)aniline
• 别名: 2-[3-(tert-Butyl)phenoxy]-5-(trifluoromethyl)-phenylamine

登记号

• MDL号: MFCD08687212
• PubChem SID: 160983064
• PubChem CID: 26189390

理论计算性质

• Acid pKa: 19.854671
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.06728
• LogD (pH = 7.4): 5.0675087
• Log P: 5.067512
• 摩尔折射率: 81.6388 cm^3
• 极化性: 30.055992 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: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false