1,1,1-trifluoropropan-2-amine hydrochloride

• ChemBase编号: 55862
• 分子式: C3H7ClF3N
• 平均质量: 149.5425896
• 单一同位素质量: 149.02191157
• SMILES: C(C(C)N)(F)(F)F.Cl
• Canonical SMILES: CC(C(F)(F)F)N.Cl
• InChI: InChI=1S/C3H6F3N.ClH/c1-2(7)3(4,5)6;/h2H,7H2,1H3;1H
• InChIKey: VLVCERQEOKPRTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1-trifluoropropan-2-amine hydrochloride
• IUPAC传统名: 1,1,1-trifluoropropan-2-amine hydrochloride
• 别名: (2,2,2-Trifluoro-1-methylethyl)amine hydrochloride; 1,1,1-Trifluoropropan-2-amine hydrochloride; 2-Amino-1,1,1-trifluoropropane hydrochloride; 1-(Trifluoromethyl)ethylamine hydrochloride; 2,2,2-trifluoro-1-methylethylamine; 1,1,1-Trifluoro-2-aminopropane; 1,1,1-Trifluoroprop-2-ylamine; 1,1,1-Trifluoro-2-propanamine

登记号

• CAS号: 2968-32-3; 421-49-8
• MDL号: MFCD04972986
• PubChem SID: 162060625
• PubChem CID: 18364314

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.46884844
• LogD (pH = 7.4): 0.7413482
• Log P: 0.7462124
• 摩尔折射率: 19.7877 cm^3
• 极化性: 7.391145 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 218-221(sub.)°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

详细说明

Toronto Research Chemicals - T791480

A flurorinated propanamine derivative used as a building block in the synthesis of pharmaceutical compounds such as hNav1.7 channel blockers and anti-cancer agents.

参考文献

• Zhang, N. et al.: Bioorg. Med Chem., 17, 111 (2009)