2,4-difluoro-1-{[(1,1,1-trifluoro-3-phenylpropan-2-yl)oxy]methyl}benzene

• ChemBase编号: 96457
• 分子式: C16H13F5O
• 平均质量: 316.265836
• 单一同位素质量: 316.08865614
• SMILES: O(C(C(F)(F)F)Cc1ccccc1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)COC(C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C16H13F5O/c17-13-7-6-12(14(18)9-13)10-22-15(16(19,20)21)8-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2
• InChIKey: JULMQQKVVFUMGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-difluoro-1-{[(1,1,1-trifluoro-3-phenylpropan-2-yl)oxy]methyl}benzene
• IUPAC传统名: 2,4-difluoro-1-{[(1,1,1-trifluoro-3-phenylpropan-2-yl)oxy]methyl}benzene
• 别名: 1-[(1-benzyl-2,2,2-trifluoroethoxy)methyl]-2,4-difluorobenzene

登记号

• MDL号: MFCD00178783
• PubChem SID: 162083106
• PubChem CID: 2781536

理论计算性质

• Acid pKa: 18.175682
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.162424
• LogD (pH = 7.4): 5.162424
• Log P: 5.162424
• 摩尔折射率: 72.5458 cm^3
• 极化性: 26.64108 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false