4,4-bis(trifluoromethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 282081
• 分子式: C7H7F6NO2
• 平均质量: 251.1263992
• 单一同位素质量: 251.03809779
• SMILES: C1(C(C(=O)O)CNC1)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)C1CNCC1(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H7F6NO2/c8-6(9,10)5(7(11,12)13)2-14-1-3(5)4(15)16/h3,14H,1-2H2,(H,15,16)
• InChIKey: WAAHWFYPPMANQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-bis(trifluoromethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: 4,4-bis(trifluoromethyl)pyrrolidine-3-carboxylic acid
• 别名: 4,4-bis(trifluoromethyl)pyrrolidine-3-carboxylic acid

登记号

• MDL号: MFCD16990737
• PubChem SID: 180667612
• PubChem CID: 50990540

理论计算性质

• Acid pKa: 2.2840064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4083234
• LogD (pH = 7.4): -1.412017
• Log P: -1.4082818
• 摩尔折射率: 39.055 cm^3
• 极化性: 14.66577 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.172

产品相关信息

• 纯度: 95%