pentakis(trifluoromethyl)aniline

• ChemBase编号: 98676
• 分子式: C11H2F15N
• 平均质量: 433.116328
• 单一同位素质量: 432.99477237
• SMILES: FC(c1c(c(c(c(c1C(F)(F)F)C(F)(F)F)N)C(F)(F)F)C(F)(F)F)(F)F
• Canonical SMILES: Nc1c(c(c(c(c1C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H2F15N/c12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(27)5(11(24,25)26)3(1)9(18,19)20/h27H2
• InChIKey: CMRZEKXRBBEZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentakis(trifluoromethyl)aniline
• IUPAC传统名: pentakis(trifluoromethyl)aniline
• 别名: 2,3,4,5,6-Pentakis(trifluoromethyl)aniline

登记号

• CAS号: 58956-76-6
• PubChem SID: 162085062
• PubChem CID: 45075698

理论计算性质

• Acid pKa: 15.146946
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.533562
• LogD (pH = 7.4): 5.533562
• Log P: 5.533562
• 摩尔折射率: 60.6269 cm^3
• 极化性: 20.24059 Å^3
• 极化表面积: 26.02 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: Harmful/Toxic