About 7-bromo-3-fluorocyclohepta-1,3,5-triene
7-bromo-3-fluorocyclohepta-1,3,5-triene (PubChem CID 143684073) has the molecular formula C7H6BrF
and a molecular weight of 189.03 g/mol. Its IUPAC name is 7-bromo-3-fluorocyclohepta-1,3,5-triene.
Molecular Properties
| Compound Name | 7-bromo-3-fluorocyclohepta-1,3,5-triene |
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| PubChem CID | 143684073 |
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| Molecular Formula | C7H6BrF |
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| Molecular Weight | 189.03 g/mol |
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| Exact Mass | 187.96 |
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| IUPAC Name | 7-bromo-3-fluorocyclohepta-1,3,5-triene |
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| SMILES | FC1=CC=CC(Br)C=C1 |
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| InChI | InChI=1S/C7H6BrF/c8-6-2-1-3-7(9)5-4-6/h1-6H |
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| InChIKey | SRSYYCBQRYWHJZ-UHFFFAOYSA-N |
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| XLogP | 2.73 |
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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 | |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 189.03 |
| LogP ≤ 5 | 2.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-bromo-3-fluorocyclohepta-1,3,5-triene?
The IUPAC name of 7-bromo-3-fluorocyclohepta-1,3,5-triene (CID 143684073) is 7-bromo-3-fluorocyclohepta-1,3,5-triene.
What is the SMILES notation for 7-bromo-3-fluorocyclohepta-1,3,5-triene?
The canonical SMILES for 7-bromo-3-fluorocyclohepta-1,3,5-triene is FC1=CC=CC(Br)C=C1.
What is the InChIKey of 7-bromo-3-fluorocyclohepta-1,3,5-triene?
The InChIKey is SRSYYCBQRYWHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF/c8-6-2-1-3-7(9)5-4-6/h1-6H.
What are the key properties of 7-bromo-3-fluorocyclohepta-1,3,5-triene?
7-bromo-3-fluorocyclohepta-1,3,5-triene has a molecular weight of 189.03 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-fluorocyclohepta-1,3,5-triene is sourced from PubChem (CID 143684073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).