{4-[5-(trifluoromethyl)pyridin-2-yl]phenyl}methanamine

• ChemBase编号: 100265
• 分子式: C13H11F3N2
• 平均质量: 252.2350496
• 单一同位素质量: 252.08743302
• SMILES: n1cc(ccc1c1ccc(cc1)CN)C(F)(F)F
• Canonical SMILES: NCc1ccc(cc1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N2/c14-13(15,16)11-5-6-12(18-8-11)10-3-1-9(7-17)2-4-10/h1-6,8H,7,17H2
• InChIKey: XQAJYHFQYZEWSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[5-(trifluoromethyl)pyridin-2-yl]phenyl}methanamine
• IUPAC传统名: {4-[5-(trifluoromethyl)pyridin-2-yl]phenyl}methanamine
• 别名: 4-[5-(Trifluoromethyl)pyridin-2-yl]benzylamine; 2-[4-(Aminomethyl)phenyl]-5-(trifluoromethyl)pyridine; {4-[5-(Trifluoromethyl)pyridin-2-yl]phenyl}methylamine 97%; {4-[5-(trifluoromethyl)pyrid-2-yl]phenyl}methylamine

登记号

• CAS号: 906352-74-7
• MDL号: MFCD09817478
• PubChem SID: 162086366
• PubChem CID: 24229534

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.19221213
• LogD (pH = 7.4): 0.7960251
• Log P: 2.792266
• 摩尔折射率: 63.1124 cm^3
• 极化性: 24.667282 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

• 熔点: 108.5-110°C

安全信息

• 保存注意事项: Corrosive/Harmful/Store under Argon

产品相关信息

• 纯度: 97%