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

• ChemBase编号: 19762
• 分子式: C17H18F3NO
• 平均质量: 309.3261296
• 单一同位素质量: 309.13404886
• SMILES: C(c1cc(c(Oc2c(ccc(c2)C)C(C)C)cc1)N)(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)Oc1ccc(cc1N)C(F)(F)F)C(C)C
• InChI: InChI=1S/C17H18F3NO/c1-10(2)13-6-4-11(3)8-16(13)22-15-7-5-12(9-14(15)21)17(18,19)20/h4-10H,21H2,1-3H3
• InChIKey: NIFQQEGHPVQDNQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08687975
• PubChem SID: 160983069
• PubChem CID: 26189395

理论计算性质

• LogD (pH = 7.4): 5.2808833
• Log P: 5.280886
• 摩尔折射率: 82.2049 cm^3
• 极化性: 29.984282 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
• Acid pKa: 19.851027
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.2806497

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false