[3,5-bis(trifluoromethyl)phenyl][4-(trifluoromethoxy)phenyl]methanone

• ChemBase编号: 96483
• 分子式: C16H7F9O2
• 平均质量: 402.2112088
• 单一同位素质量: 402.03023344
• SMILES: O(c1ccc(cc1)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H7F9O2/c17-14(18,19)10-5-9(6-11(7-10)15(20,21)22)13(26)8-1-3-12(4-2-8)27-16(23,24)25/h1-7H
• InChIKey: FZZLGZXGXJBXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3,5-bis(trifluoromethyl)phenyl][4-(trifluoromethoxy)phenyl]methanone
• IUPAC传统名: [3,5-bis(trifluoromethyl)phenyl][4-(trifluoromethoxy)phenyl]methanone
• 别名: [3,5-di(trifluoromethyl)phenyl][4-(trifluoromethoxy)phenyl]methanone

登记号

• MDL号: MFCD00179478
• PubChem SID: 162083132
• PubChem CID: 2781583

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.619407
• LogD (pH = 7.4): 6.619407
• Log P: 6.619407
• 摩尔折射率: 71.6512 cm^3
• 极化性: 26.866068 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false