(1R)-1-(3-fluorophenyl)ethan-1-amine hydrochloride

• ChemBase编号: 169202
• 分子式: C8H11ClFN
• 平均质量: 175.6310432
• 单一同位素质量: 175.05640526
• SMILES: c1(cc(F)ccc1)[C@H](N)C.Cl
• Canonical SMILES: Fc1cccc(c1)[C@H](N)C.Cl
• InChI: InChI=1S/C8H10FN.ClH/c1-6(10)7-3-2-4-8(9)5-7;/h2-6H,10H2,1H3;1H/t6-;/m1./s1
• InChIKey: RKALWMOKWLLQMU-FYZOBXCZSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-1-(3-fluorophenyl)ethan-1-amine hydrochloride
• IUPAC传统名: (1R)-1-(3-fluorophenyl)ethanamine hydrochloride
• 别名: (αR)-3-Fluoro-α-methylbenzenemethanamine Hydrochloride; (1R)-1-(3-Fluorophenyl)ethanamine Hydrochloride; (R)-1-(3-Fluorophenyl)ethylamine Hydrochloride

登记号

• CAS号: 321429-49-6
• PubChem SID: 162263334
• PubChem CID: 45072322

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.3357925
• LogD (pH = 7.4): -0.4495571
• Log P: 1.6582912
• 摩尔折射率: 39.1666 cm^3
• 极化性: 15.180493 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

详细说明

Toronto Research Chemicals - F595555

(R)-1-(3-Fluorophenyl)ethylamine is a fluorinated arylamine used in the preparation of compounds with anticonvulsant activity.

参考文献

• Ho, B. et al.: Eur. J. Med. Chem., 36, 265 (2001)