2-(aminomethyl)-1-(trifluoromethyl)cyclopropane-1-carboxylic acid

• ChemBase编号: 282115
• 分子式: C6H8F3NO2
• 平均质量: 183.1284296
• 单一同位素质量: 183.05071316
• SMILES: C1(C(C1)CN)(C(F)(F)F)C(=O)O
• Canonical SMILES: NCC1CC1(C(=O)O)C(F)(F)F
• InChI: InChI=1S/C6H8F3NO2/c7-6(8,9)5(4(11)12)1-3(5)2-10/h3H,1-2,10H2,(H,11,12)
• InChIKey: QOOLRFAADJQSLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(aminomethyl)-1-(trifluoromethyl)cyclopropane-1-carboxylic acid
• IUPAC传统名: 2-(aminomethyl)-1-(trifluoromethyl)cyclopropane-1-carboxylic acid
• 别名: 2-(aminomethyl)-1-(trifluoromethyl)cyclopropane-1-carboxylic acid

登记号

• MDL号: MFCD16990767
• PubChem SID: 180667646
• PubChem CID: 50989757

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9666628
• LogD (pH = 7.4): -1.9649451
• Log P: -1.9646022
• 摩尔折射率: 33.5342 cm^3
• 极化性: 12.827621 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.3221586

分子性质

理化性质

• 疏水性(logP): -2.763

产品相关信息

• 纯度: 95%