(1R,3S)-3-fluorocyclopentan-1-amine; trifluoroacetic acid

• ChemBase编号: 168961
• 分子式: C7H11F4NO2
• 平均质量: 217.1613528
• 单一同位素质量: 217.07259148
• SMILES: [C@H]1(C[C@@H](CC1)N)F.C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.N[C@@H]1CC[C@@H](C1)F
• InChI: InChI=1S/C5H10FN.C2HF3O2/c6-4-1-2-5(7)3-4;3-2(4,5)1(6)7/h4-5H,1-3,7H2;(H,6,7)/t4-,5+;/m0./s1
• InChIKey: KENYQHOILZKBJM-UYXJWNHNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-fluorocyclopentan-1-amine; trifluoroacetic acid
• IUPAC传统名: (1R,3S)-3-fluorocyclopentan-1-amine; trifluoroacetic acid
• 别名: (1R,3S)-rel-3-Fluorocyclopentanamine Trifluoroacetate; cis-3-Fluorocyclopentanamine Trifluoroacetate Salt

登记号

• CAS号: 1154870-58-2
• PubChem SID: 162263093
• PubChem CID: 71316754

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -2.8659687
• LogD (pH = 7.4): -2.536975
• Log P: 0.16082224
• 摩尔折射率: 26.2658 cm^3
• 极化性: 10.442965 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 - F588865

A cyclopentanamine used in the preparation of arylpyrazoles as opioid receptor-like 1 antagonists.

参考文献

• Kobayashi, K. et al.: Bioorg. Med. Che,. Lett., 19, 3627 (2009)