(3,5-difluorophenyl)methyl cyclobutanecarboxylate

• ChemBase编号: 96501
• 分子式: C12H12F2O2
• 平均质量: 226.2192864
• 单一同位素质量: 226.08053606
• SMILES: O(C(=O)C1CCC1)Cc1cc(cc(c1)F)F
• Canonical SMILES: O=C(C1CCC1)OCc1cc(F)cc(c1)F
• InChI: InChI=1S/C12H12F2O2/c13-10-4-8(5-11(14)6-10)7-16-12(15)9-2-1-3-9/h4-6,9H,1-3,7H2
• InChIKey: CTPXRHCAPYKLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,5-difluorophenyl)methyl cyclobutanecarboxylate
• IUPAC传统名: (3,5-difluorophenyl)methyl cyclobutanecarboxylate
• 别名: 3,5-difluorobenzyl cyclobutane-1-carboxylate

登记号

• MDL号: MFCD00275533
• PubChem SID: 162083150
• PubChem CID: 2781614

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1567903
• LogD (pH = 7.4): 3.1567903
• Log P: 3.1567903
• 摩尔折射率: 54.4584 cm^3
• 极化性: 20.842846 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true