4-[2-methyl-5-(propan-2-yl)phenoxy]-3-(trifluoromethyl)aniline

• ChemBase编号: 20205
• 分子式: C17H18F3NO
• 平均质量: 309.3261296
• 单一同位素质量: 309.13404886
• SMILES: c1(C(F)(F)F)c(Oc2cc(ccc2C)C(C)C)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)Oc1cc(ccc1C)C(C)C
• InChI: InChI=1S/C17H18F3NO/c1-10(2)12-5-4-11(3)16(8-12)22-15-7-6-13(21)9-14(15)17(18,19)20/h4-10H,21H2,1-3H3
• InChIKey: WGXCOCFFQULHJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-5-(propan-2-yl)phenoxy]-3-(trifluoromethyl)aniline
• IUPAC传统名: 4-(5-isopropyl-2-methylphenoxy)-3-(trifluoromethyl)aniline
• 别名: 4-(5-Isopropyl-2-methylphenoxy)-3-(trifluoromethyl)aniline

登记号

• MDL号: MFCD08687980
• PubChem SID: 160983512
• PubChem CID: 26189786

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.2766685
• LogD (pH = 7.4): 5.280833
• Log P: 5.280886
• 摩尔折射率: 82.2049 cm^3
• 极化性: 29.982986 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