2-(quinolin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 12235
• 分子式: C18H12F3NO
• 平均质量: 315.2891896
• 单一同位素质量: 315.08709867
• SMILES: C(=O)(Cc1nc2c(cc1)cccc2)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H12F3NO/c19-18(20,21)14-8-5-13(6-9-14)17(23)11-15-10-7-12-3-1-2-4-16(12)22-15/h1-10H,11H2
• InChIKey: VXZKLJWHMBIJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(quinolin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 2-(quinolin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
• 别名: 2-Quinolin-2-yl-1-[4-(trifluoromethyl)phenyl]-ethanone; 2-Quinolin-2-yl-1-[4-(trifluoromethyl)phenyl]ethanone

登记号

• CAS号: 283597-72-8
• MDL号: MFCD04037910
• PubChem SID: 160975542
• PubChem CID: 2782937

理论计算性质

• Acid pKa: 12.2472
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7789817
• LogD (pH = 7.4): 4.78647
• Log P: 4.7865868
• 摩尔折射率: 80.7057 cm^3
• 极化性: 31.187151 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant
• TSCA收录: false