3-(3,5-dimethyl-1H-pyrrol-2-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

• ChemBase编号: 96561
• 分子式: C16H14F3NO
• 平均质量: 293.2836696
• 单一同位素质量: 293.10274873
• SMILES: [nH]1c(c(cc1C)C)/C=C/C(=O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)/C=C/c1[nH]c(cc1C)C
• InChI: InChI=1S/C16H14F3NO/c1-10-8-11(2)20-14(10)6-7-15(21)12-4-3-5-13(9-12)16(17,18)19/h3-9,20H,1-2H3
• InChIKey: YBVQGJHLLPXTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrrol-2-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrrol-2-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
• 别名: 3-(3,5-dimethyl-1H-pyrrol-2-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

登记号

• MDL号: MFCD00816752
• PubChem SID: 162083210
• PubChem CID: 5709519

理论计算性质

• Acid pKa: 17.516655
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.481042
• LogD (pH = 7.4): 4.481042
• Log P: 4.481042
• 摩尔折射率: 77.6779 cm^3
• 极化性: 27.569485 Å^3
• 极化表面积: 32.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true