About 1-cyano-3-(2-fluoroethyl)-2-methylguanidine
1-cyano-3-(2-fluoroethyl)-2-methylguanidine (PubChem CID 156818291) has the molecular formula C5H9FN4
and a molecular weight of 144.15 g/mol. Its IUPAC name is 1-cyano-3-(2-fluoroethyl)-2-methylguanidine.
Molecular Properties
| Compound Name | 1-cyano-3-(2-fluoroethyl)-2-methylguanidine |
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| PubChem CID | 156818291 |
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| Molecular Formula | C5H9FN4 |
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| Molecular Weight | 144.15 g/mol |
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| Exact Mass | 144.08 |
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| IUPAC Name | 1-cyano-3-(2-fluoroethyl)-2-methylguanidine |
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| SMILES | C/N=C(\NC#N)NCCF |
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| InChI | InChI=1S/C5H9FN4/c1-8-5(10-4-7)9-3-2-6/h2-3H2,1H3,(H2,8,9,10) |
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| InChIKey | MAOIBETWYYAFOF-UHFFFAOYSA-N |
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| XLogP | -0.40 |
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| TPSA | 60.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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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 |
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| MW ≤ 500 | 144.15 |
| LogP ≤ 5 | -0.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-cyano-3-(2-fluoroethyl)-2-methylguanidine?
The IUPAC name of 1-cyano-3-(2-fluoroethyl)-2-methylguanidine (CID 156818291) is 1-cyano-3-(2-fluoroethyl)-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-(2-fluoroethyl)-2-methylguanidine?
The canonical SMILES for 1-cyano-3-(2-fluoroethyl)-2-methylguanidine is C/N=C(\NC#N)NCCF.
What is the InChIKey of 1-cyano-3-(2-fluoroethyl)-2-methylguanidine?
The InChIKey is MAOIBETWYYAFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FN4/c1-8-5(10-4-7)9-3-2-6/h2-3H2,1H3,(H2,8,9,10).
What are the key properties of 1-cyano-3-(2-fluoroethyl)-2-methylguanidine?
1-cyano-3-(2-fluoroethyl)-2-methylguanidine has a molecular weight of 144.15 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(2-fluoroethyl)-2-methylguanidine is sourced from PubChem (CID 156818291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).