4-[4-(2-methylbutan-2-yl)phenoxy]-3-(trifluoromethyl)aniline

• ChemBase编号: 20231
• 分子式: C18H20F3NO
• 平均质量: 323.3527096
• 单一同位素质量: 323.14969893
• SMILES: c1(C(F)(F)F)c(Oc2ccc(C(CC)(C)C)cc2)ccc(c1)N
• Canonical SMILES: CCC(c1ccc(cc1)Oc1ccc(cc1C(F)(F)F)N)(C)C
• InChI: InChI=1S/C18H20F3NO/c1-4-17(2,3)12-5-8-14(9-6-12)23-16-10-7-13(22)11-15(16)18(19,20)21/h5-11H,4,22H2,1-3H3
• InChIKey: XWXLEMGHEGOPQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylbutan-2-yl)phenoxy]-3-(trifluoromethyl)aniline
• IUPAC传统名: 4-[4-(2-methylbutan-2-yl)phenoxy]-3-(trifluoromethyl)aniline
• 别名: 4-[4-(tert-Pentyl)phenoxy]-3-(trifluoromethyl)-phenylamine

登记号

• MDL号: MFCD08688456
• PubChem SID: 160983538
• PubChem CID: 26189819

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.508424
• LogD (pH = 7.4): 5.5120344
• Log P: 5.5120807
• 摩尔折射率: 86.2398 cm^3
• 极化性: 31.882175 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 5
• 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