1-amino-3,3-bis(trifluoromethyl)cyclobutane-1-carboxylic acid

• ChemBase编号: 262820
• 分子式: C7H7F6NO2
• 平均质量: 251.1263992
• 单一同位素质量: 251.03809779
• SMILES: C1(C(F)(F)F)(C(F)(F)F)CC(C1)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)CC(C1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H7F6NO2/c8-6(9,10)5(7(11,12)13)1-4(14,2-5)3(15)16/h1-2,14H2,(H,15,16)
• InChIKey: ONPSOWLACVUROP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-3,3-bis(trifluoromethyl)cyclobutane-1-carboxylic acid
• IUPAC传统名: 1-amino-3,3-bis(trifluoromethyl)cyclobutane-1-carboxylic acid
• 别名: 1-amino-3,3-bis(trifluoromethyl)cyclobutane-1-carboxylic acid

登记号

• MDL号: MFCD17480491
• PubChem SID: 164318730
• PubChem CID: 50989624

理论计算性质

• Acid pKa: 0.9568175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.95588964
• LogD (pH = 7.4): -0.9589735
• Log P: -0.9558849
• 摩尔折射率: 38.7441 cm^3
• 极化性: 14.665731 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

分子性质

理化性质

• 疏水性(logP): -1.227

产品相关信息

• 纯度: 95%