About 7-chloro-4-fluorohepta-1,2,4-triene
7-chloro-4-fluorohepta-1,2,4-triene (PubChem CID 57236239) has the molecular formula C7H8ClF
and a molecular weight of 146.59 g/mol. Its IUPAC name is 7-chloro-4-fluorohepta-1,2,4-triene.
Molecular Properties
| Compound Name | 7-chloro-4-fluorohepta-1,2,4-triene |
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| PubChem CID | 57236239 |
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| Molecular Formula | C7H8ClF |
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| Molecular Weight | 146.59 g/mol |
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| Exact Mass | 146.03 |
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| IUPAC Name | 7-chloro-4-fluorohepta-1,2,4-triene |
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| SMILES | C=C=CC(F)=CCCCl |
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| InChI | InChI=1S/C7H8ClF/c1-2-4-7(9)5-3-6-8/h4-5H,1,3,6H2 |
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| InChIKey | RCVURTBXTSYEFF-UHFFFAOYSA-N |
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| XLogP | 2.81 |
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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 | 3 |
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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 | 146.59 |
| LogP ≤ 5 | 2.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-chloro-4-fluorohepta-1,2,4-triene?
The IUPAC name of 7-chloro-4-fluorohepta-1,2,4-triene (CID 57236239) is 7-chloro-4-fluorohepta-1,2,4-triene.
What is the SMILES notation for 7-chloro-4-fluorohepta-1,2,4-triene?
The canonical SMILES for 7-chloro-4-fluorohepta-1,2,4-triene is C=C=CC(F)=CCCCl.
What is the InChIKey of 7-chloro-4-fluorohepta-1,2,4-triene?
The InChIKey is RCVURTBXTSYEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF/c1-2-4-7(9)5-3-6-8/h4-5H,1,3,6H2.
What are the key properties of 7-chloro-4-fluorohepta-1,2,4-triene?
7-chloro-4-fluorohepta-1,2,4-triene has a molecular weight of 146.59 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-fluorohepta-1,2,4-triene is sourced from PubChem (CID 57236239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).