2-[2-(trifluoromethyl)phenyl]cycloheptan-1-one

• ChemBase编号: 246106
• 分子式: C14H15F3O
• 平均质量: 256.2635096
• 单一同位素质量: 256.10749976
• SMILES: C(c1c(C2C(=O)CCCCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C1CCCCCC1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H15F3O/c15-14(16,17)12-8-5-4-6-10(12)11-7-2-1-3-9-13(11)18/h4-6,8,11H,1-3,7,9H2
• InChIKey: YUIHJPYYFBBRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(trifluoromethyl)phenyl]cycloheptan-1-one
• IUPAC传统名: 2-[2-(trifluoromethyl)phenyl]cycloheptan-1-one
• 别名: 2-[2-(trifluoromethyl)phenyl]cycloheptan-1-one

登记号

• MDL号: MFCD11870691
• PubChem SID: 164302016
• PubChem CID: 55120597

理论计算性质

• Log P: 4.4874015
• 摩尔折射率: 63.4916 cm^3
• 极化性: 23.602806 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.472496
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.4874015
• LogD (pH = 7.4): 4.4874015

分子性质

理化性质

• 疏水性(logP): 3.935

产品相关信息

• 纯度: 95%