1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole

• ChemBase编号: 96545
• 分子式: C13H10Cl2F3N
• 平均质量: 308.1264096
• 单一同位素质量: 307.01423935
• SMILES: n1(c2c(cc(cc2Cl)Cl)C(F)(F)F)c(ccc1C)C
• Canonical SMILES: Clc1cc(Cl)c(c(c1)C(F)(F)F)n1c(C)ccc1C
• InChI: InChI=1S/C13H10Cl2F3N/c1-7-3-4-8(2)19(7)12-10(13(16,17)18)5-9(14)6-11(12)15/h3-6H,1-2H3
• InChIKey: XXEPZQWDHYRSFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole
• IUPAC传统名: 1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole
• 别名: 1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole

登记号

• MDL号: MFCD00662458
• PubChem SID: 162083194
• PubChem CID: 2781690

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): 4.5096
• LogD (pH = 7.4): 4.5096
• Log P: 4.5096
• 摩尔折射率: 81.6931 cm^3
• 极化性: 26.713324 Å^3
• 极化表面积: 4.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 0