About 3-chloro-4-ethynyl-5-fluoropyridine
3-chloro-4-ethynyl-5-fluoropyridine (PubChem CID 74891516) has the molecular formula C7H3ClFN
and a molecular weight of 155.56 g/mol. Its IUPAC name is 3-chloro-4-ethynyl-5-fluoropyridine.
Molecular Properties
| Compound Name | 3-chloro-4-ethynyl-5-fluoropyridine |
|---|
| PubChem CID | 74891516 |
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| Molecular Formula | C7H3ClFN |
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| Molecular Weight | 155.56 g/mol |
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| Exact Mass | 154.99 |
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| IUPAC Name | 3-chloro-4-ethynyl-5-fluoropyridine |
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| SMILES | C#Cc1c(F)cncc1Cl |
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| InChI | InChI=1S/C7H3ClFN/c1-2-5-6(8)3-10-4-7(5)9/h1,3-4H |
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| InChIKey | JENOGMASMBJMOQ-UHFFFAOYSA-N |
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| XLogP | 1.86 |
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| TPSA | 12.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 155.56 |
| LogP ≤ 5 | 1.86 |
| 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 3-chloro-4-ethynyl-5-fluoropyridine?
The IUPAC name of 3-chloro-4-ethynyl-5-fluoropyridine (CID 74891516) is 3-chloro-4-ethynyl-5-fluoropyridine.
What is the SMILES notation for 3-chloro-4-ethynyl-5-fluoropyridine?
The canonical SMILES for 3-chloro-4-ethynyl-5-fluoropyridine is C#Cc1c(F)cncc1Cl.
What is the InChIKey of 3-chloro-4-ethynyl-5-fluoropyridine?
The InChIKey is JENOGMASMBJMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClFN/c1-2-5-6(8)3-10-4-7(5)9/h1,3-4H.
What are the key properties of 3-chloro-4-ethynyl-5-fluoropyridine?
3-chloro-4-ethynyl-5-fluoropyridine has a molecular weight of 155.56 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethynyl-5-fluoropyridine is sourced from PubChem (CID 74891516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).