1-{[3-(trifluoromethoxy)phenyl]amino}cyclohexane-1-carboxylic acid

• ChemBase编号: 121118
• 分子式: C14H16F3NO3
• 平均质量: 303.2769496
• 单一同位素质量: 303.10822804
• SMILES: C1(C(=O)O)(Nc2cc(OC(F)(F)F)ccc2)CCCCC1
• Canonical SMILES: OC(=O)C1(CCCCC1)Nc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C14H16F3NO3/c15-14(16,17)21-11-6-4-5-10(9-11)18-13(12(19)20)7-2-1-3-8-13/h4-6,9,18H,1-3,7-8H2,(H,19,20)
• InChIKey: QYTRYVMMDJCQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(trifluoromethoxy)phenyl]amino}cyclohexane-1-carboxylic acid
• IUPAC传统名: 1-{[3-(trifluoromethoxy)phenyl]amino}cyclohexane-1-carboxylic acid
• 别名: 1-((3-(trifluoromethoxy)phenyl)amino)cyclohexanecarboxylic acid

登记号

• PubChem SID: 162215471
• PubChem CID: 60178671

理论计算性质

• Acid pKa: 2.6552107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8239655
• LogD (pH = 7.4): 1.2406809
• Log P: 3.799386
• 摩尔折射率: 66.4607 cm^3
• 极化性: 26.0846 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true