1-(3-bromoprop-1-yn-1-yl)-3,5-bis(trifluoromethyl)benzene

• ChemBase编号: 95554
• 分子式: C11H5BrF6
• 平均质量: 331.0518192
• 单一同位素质量: 329.94788148
• SMILES: FC(c1cc(cc(c1)C(F)(F)F)C#CCBr)(F)F
• Canonical SMILES: BrCC#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5BrF6/c12-3-1-2-7-4-8(10(13,14)15)6-9(5-7)11(16,17)18/h4-6H,3H2
• InChIKey: MSPOYOJPUQITPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-bromoprop-1-yn-1-yl)-3,5-bis(trifluoromethyl)benzene
• IUPAC传统名: 1-(3-bromoprop-1-yn-1-yl)-3,5-bis(trifluoromethyl)benzene
• 别名: 1-(3-Bromoprop-1-ynyl)-3,5-di(trifluoromethyl)benzene

登记号

• MDL号: MFCD00119523
• PubChem SID: 162082203
• PubChem CID: 2779977

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.975524
• LogD (pH = 7.4): 4.975524
• Log P: 4.975524
• 摩尔折射率: 56.4877 cm^3
• 极化性: 20.542158 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true