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

• ChemBase编号: 281111
• 分子式: C12H14F3N
• 平均质量: 229.2414696
• 单一同位素质量: 229.10783411
• SMILES: C(c1cc(C2(CN)CCC2)ccc1)(F)(F)F
• Canonical SMILES: NCC1(CCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N/c13-12(14,15)10-4-1-3-9(7-10)11(8-16)5-2-6-11/h1,3-4,7H,2,5-6,8,16H2
• InChIKey: XSJLABAERKORAA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11188948
• PubChem SID: 180666642
• PubChem CID: 28937886

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.005523834
• LogD (pH = 7.4): 0.9760076
• Log P: 2.9893403
• 摩尔折射率: 56.9286 cm^3
• 极化性: 21.268932 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): 3.309

产品相关信息

• 纯度: 95%