4-methyl-N-(2,2,3,3,4,4,5,5-octafluoropentyl)aniline

• ChemBase编号: 96245
• 分子式: C12H11F8N
• 平均质量: 321.2096656
• 单一同位素质量: 321.07637512
• SMILES: FC(C(C(F)F)(F)F)(C(CNc1ccc(cc1)C)(F)F)F
• Canonical SMILES: FC(C(C(C(CNc1ccc(cc1)C)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C12H11F8N/c1-7-2-4-8(5-3-7)21-6-10(15,16)12(19,20)11(17,18)9(13)14/h2-5,9,21H,6H2,1H3
• InChIKey: UXNGXIFMTQPTLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2,2,3,3,4,4,5,5-octafluoropentyl)aniline
• IUPAC传统名: 4-methyl-N-(2,2,3,3,4,4,5,5-octafluoropentyl)aniline
• 别名: N1-(2,2,3,3,4,4,5,5-octafluoropentyl)-4-methylaniline

登记号

• MDL号: MFCD00662377
• PubChem SID: 162082894
• PubChem CID: 2781207

理论计算性质

• Acid pKa: 18.402452
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.526917
• LogD (pH = 7.4): 4.5276995
• Log P: 4.527709
• 摩尔折射率: 59.8574 cm^3
• 极化性: 21.279787 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true