1-(naphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

• ChemBase编号: 96340
• 分子式: C20H13F3O
• 平均质量: 326.3118296
• 单一同位素质量: 326.0918497
• SMILES: O=C(c1ccc2ccccc2c1)/C=C/c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H13F3O/c21-20(22,23)18-10-5-14(6-11-18)7-12-19(24)17-9-8-15-3-1-2-4-16(15)13-17/h1-13H
• InChIKey: XJRACTZDWAQGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• IUPAC传统名: 1-(naphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• 别名: 1-(2-naphthyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

登记号

• MDL号: MFCD00176740
• PubChem SID: 162082989
• PubChem CID: 5709418

理论计算性质

• Acid pKa: 16.796816
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.7576504
• LogD (pH = 7.4): 5.7576504
• Log P: 5.7576504
• 摩尔折射率: 89.3009 cm^3
• 极化性: 33.718277 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false