{1-[3-(trifluoromethyl)phenyl]cyclohexyl}methanamine

• ChemBase编号: 281110
• 分子式: C14H18F3N
• 平均质量: 257.2946296
• 单一同位素质量: 257.13913424
• SMILES: C(c1cc(C2(CN)CCCCC2)ccc1)(F)(F)F
• Canonical SMILES: NCC1(CCCCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N/c15-14(16,17)12-6-4-5-11(9-12)13(10-18)7-2-1-3-8-13/h4-6,9H,1-3,7-8,10,18H2
• InChIKey: AUSNQSGELDROQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(trifluoromethyl)phenyl]cyclohexyl}methanamine
• IUPAC传统名: {1-[3-(trifluoromethyl)phenyl]cyclohexyl}methanamine
• 别名: {1-[3-(trifluoromethyl)phenyl]cyclohexyl}methanamine

登记号

• MDL号: MFCD11188949
• PubChem SID: 180666641
• PubChem CID: 28937892

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.8946611
• LogD (pH = 7.4): 1.8651446
• Log P: 3.8784778
• 摩尔折射率: 66.1306 cm^3
• 极化性: 24.913036 Å^3
• 极化表面积: 26.02 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): 4.427

产品相关信息

• 纯度: 95%