About 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane
1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 2724934) has the molecular formula C7H14ClFN2+2
and a molecular weight of 180.65 g/mol. Its IUPAC name is 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane.
Molecular Properties
| Compound Name | 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane |
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| PubChem CID | 2724934 |
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| Molecular Formula | C7H14ClFN2+2 |
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| Molecular Weight | 180.65 g/mol |
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| Exact Mass | 180.08 |
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| IUPAC Name | 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane |
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| SMILES | F[N+]12CC[N+](CCl)(CC1)CC2 |
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| InChI | InChI=1S/C7H14ClFN2/c8-7-10-1-4-11(9,5-2-10)6-3-10/h1-7H2/q+2 |
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| InChIKey | ZQGDSZPGKPJABN-UHFFFAOYSA-N |
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| XLogP | 0.73 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 11 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 180.65 |
| LogP ≤ 5 | 0.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane (CID 2724934) is 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane is F[N+]12CC[N+](CCl)(CC1)CC2.
What is the InChIKey of 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is ZQGDSZPGKPJABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClFN2/c8-7-10-1-4-11(9,5-2-10)6-3-10/h1-7H2/q+2.
What are the key properties of 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane?
1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 180.65 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 2724934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).