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

• ChemBase ID: 168961
• Molecular Formular: C7H11F4NO2
• Molecular Mass: 217.1613528
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-fluorocyclopentan-1-amine; trifluoroacetic acid
• IUPAC Traditional name: (1R,3S)-3-fluorocyclopentan-1-amine; trifluoroacetic acid
• Synonyms: (1R,3S)-rel-3-Fluorocyclopentanamine Trifluoroacetate; cis-3-Fluorocyclopentanamine Trifluoroacetate Salt

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.8659687
• LogD (pH = 7.4): -2.536975
• Log P: 0.16082224
• Molar Refractivity: 26.2658 cm^3
• Polarizability: 10.442965 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F588865

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

REFERENCES

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