2-(2,3-dihydro-1H-inden-5-yloxy)-5-(trifluoromethyl)aniline

• ChemBase编号: 19779
• 分子式: C16H14F3NO
• 平均质量: 293.2836696
• 单一同位素质量: 293.10274873
• SMILES: C(c1cc(c(Oc2cc3c(cc2)CCC3)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1Oc1ccc2c(c1)CCC2)C(F)(F)F
• InChI: InChI=1S/C16H14F3NO/c17-16(18,19)12-5-7-15(14(20)9-12)21-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3,20H2
• InChIKey: DNGWWKBYBDCUHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-5-yloxy)-5-(trifluoromethyl)aniline
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-5-yloxy)-5-(trifluoromethyl)aniline
• 别名: 2-(2,3-Dihydro-1H-inden-5-yloxy)-5-(trifluoromethyl)phenylamine

登记号

• MDL号: MFCD08687596
• PubChem SID: 160983086
• PubChem CID: 19627054

理论计算性质

• Acid pKa: 19.856749
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.5299344
• LogD (pH = 7.4): 4.5301385
• Log P: 4.530141
• 摩尔折射率: 75.8541 cm^3
• 极化性: 27.4496 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