2-{1-[4-(dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-1,1,1,3,3,3-hexafluoropropan-2-ol

• ChemBase编号: 229995
• 分子式: C17H18F6N2O
• 平均质量: 380.3280392
• 单一同位素质量: 380.13233253
• SMILES: c1(C(C(F)(F)F)(C(F)(F)F)O)c(n(c(c1)C)c1ccc(N(C)C)cc1)C
• Canonical SMILES: CN(c1ccc(cc1)n1c(C)cc(c1C)C(C(F)(F)F)(C(F)(F)F)O)C
• InChI: InChI=1S/C17H18F6N2O/c1-10-9-14(15(26,16(18,19)20)17(21,22)23)11(2)25(10)13-7-5-12(6-8-13)24(3)4/h5-9,26H,1-4H3
• InChIKey: WOLOCDHBCUJFSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-1,1,1,3,3,3-hexafluoropropan-2-ol
• IUPAC传统名: 2-{1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl}-1,1,1,3,3,3-hexafluoropropan-2-ol
• 别名: 2-[1-(4-Dimethylamino-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,1,1,3,3,3-hexafluoro-propan-2-ol

登记号

• MDL号: MFCD02696590
• PubChem SID: 164285905
• PubChem CID: 3463485

理论计算性质

• Acid pKa: 7.47804
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7322774
• LogD (pH = 7.4): 3.4391477
• Log P: 3.5204816
• 摩尔折射率: 97.8143 cm^3
• 极化性: 31.470436 Å^3
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.581

产品相关信息

• 纯度: 95%