pyridin-3-yl[3-(trifluoromethyl)phenyl]methanamine

• ChemBase编号: 244504
• 分子式: C13H11F3N2
• 平均质量: 252.2350496
• 单一同位素质量: 252.08743302
• SMILES: C(c1cc(C(c2cnccc2)N)ccc1)(F)(F)F
• Canonical SMILES: NC(c1cccc(c1)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C13H11F3N2/c14-13(15,16)11-5-1-3-9(7-11)12(17)10-4-2-6-18-8-10/h1-8,12H,17H2
• InChIKey: UXJHXOOPEBTWIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-3-yl[3-(trifluoromethyl)phenyl]methanamine
• IUPAC传统名: pyridin-3-yl[3-(trifluoromethyl)phenyl]methanamine
• 别名: pyridin-3-yl[3-(trifluoromethyl)phenyl]methanamine

登记号

• MDL号: MFCD11149237
• PubChem SID: 164300414
• PubChem CID: 43825637

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.23318134
• LogD (pH = 7.4): 1.3017055
• Log P: 2.5434306
• 摩尔折射率: 62.631 cm^3
• 极化性: 23.383438 Å^3
• 极化表面积: 38.91 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): 1.828

产品相关信息

• 纯度: 95%