2-(2,3-dimethylphenyl)-2-(trifluoromethyl)pyrrolidine

• ChemBase编号: 237422
• 分子式: C13H16F3N
• 平均质量: 243.2680496
• 单一同位素质量: 243.12348418
• SMILES: C1(C(F)(F)F)(c2c(c(ccc2)C)C)NCCC1
• Canonical SMILES: Cc1cccc(c1C)C1(CCCN1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N/c1-9-5-3-6-11(10(9)2)12(13(14,15)16)7-4-8-17-12/h3,5-6,17H,4,7-8H2,1-2H3
• InChIKey: DGJPPOVWQBQCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenyl)-2-(trifluoromethyl)pyrrolidine
• IUPAC传统名: 2-(2,3-dimethylphenyl)-2-(trifluoromethyl)pyrrolidine
• 别名: 2-(2,3-dimethylphenyl)-2-(trifluoromethyl)pyrrolidine

登记号

• MDL号: MFCD22369949
• PubChem SID: 164293332
• PubChem CID: 71755930

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3794227
• LogD (pH = 7.4): 3.8902538
• Log P: 3.9028668
• 摩尔折射率: 61.9393 cm^3
• 极化性: 23.030973 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 45 - 47°C
• 疏水性(logP): 3.725

产品相关信息

• 纯度: 95%