About 5-fluoropent-4-yn-2-one
5-fluoropent-4-yn-2-one (PubChem CID 87653919) has the molecular formula C5H5FO
and a molecular weight of 100.09 g/mol. Its IUPAC name is 5-fluoropent-4-yn-2-one.
Molecular Properties
| Compound Name | 5-fluoropent-4-yn-2-one |
|---|
| PubChem CID | 87653919 |
|---|
| Molecular Formula | C5H5FO |
|---|
| Molecular Weight | 100.09 g/mol |
|---|
| Exact Mass | 100.03 |
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| IUPAC Name | 5-fluoropent-4-yn-2-one |
|---|
| SMILES | CC(=O)CC#CF |
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| InChI | InChI=1S/C5H5FO/c1-5(7)3-2-4-6/h3H2,1H3 |
|---|
| InChIKey | AYSGFDWRSSTLCA-UHFFFAOYSA-N |
|---|
| XLogP | 0.90 |
|---|
| TPSA | 17.07 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 100.09 |
| LogP ≤ 5 | 0.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of 5-fluoropent-4-yn-2-one?
The IUPAC name of 5-fluoropent-4-yn-2-one (CID 87653919) is 5-fluoropent-4-yn-2-one.
What is the SMILES notation for 5-fluoropent-4-yn-2-one?
The canonical SMILES for 5-fluoropent-4-yn-2-one is CC(=O)CC#CF.
What is the InChIKey of 5-fluoropent-4-yn-2-one?
The InChIKey is AYSGFDWRSSTLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FO/c1-5(7)3-2-4-6/h3H2,1H3.
What are the key properties of 5-fluoropent-4-yn-2-one?
5-fluoropent-4-yn-2-one has a molecular weight of 100.09 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoropent-4-yn-2-one is sourced from PubChem (CID 87653919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).