About 2-methylprop-1-enyl 2,2,2-trichloroethanimidate
2-methylprop-1-enyl 2,2,2-trichloroethanimidate (PubChem CID 21469195) has the molecular formula C6H8Cl3NO
and a molecular weight of 216.50 g/mol. Its IUPAC name is 2-methylprop-1-enyl 2,2,2-trichloroethanimidate.
Molecular Properties
| Compound Name | 2-methylprop-1-enyl 2,2,2-trichloroethanimidate |
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| PubChem CID | 21469195 |
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| Molecular Formula | C6H8Cl3NO |
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| Molecular Weight | 216.50 g/mol |
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| Exact Mass | 214.97 |
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| IUPAC Name | 2-methylprop-1-enyl 2,2,2-trichloroethanimidate |
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| SMILES | [H]/N=C(\OC=C(C)C)C(Cl)(Cl)Cl |
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| InChI | InChI=1S/C6H8Cl3NO/c1-4(2)3-11-5(10)6(7,8)9/h3,10H,1-2H3/b10-5- |
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| InChIKey | IYVTZBUKALQTJV-YHYXMXQVSA-N |
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| XLogP | 3.27 |
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| TPSA | 33.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 11 |
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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 | 216.50 |
| LogP ≤ 5 | 3.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 2-methylprop-1-enyl 2,2,2-trichloroethanimidate?
The IUPAC name of 2-methylprop-1-enyl 2,2,2-trichloroethanimidate (CID 21469195) is 2-methylprop-1-enyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for 2-methylprop-1-enyl 2,2,2-trichloroethanimidate?
The canonical SMILES for 2-methylprop-1-enyl 2,2,2-trichloroethanimidate is [H]/N=C(\OC=C(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methylprop-1-enyl 2,2,2-trichloroethanimidate?
The InChIKey is IYVTZBUKALQTJV-YHYXMXQVSA-N. The full InChI is InChI=1S/C6H8Cl3NO/c1-4(2)3-11-5(10)6(7,8)9/h3,10H,1-2H3/b10-5-.
What are the key properties of 2-methylprop-1-enyl 2,2,2-trichloroethanimidate?
2-methylprop-1-enyl 2,2,2-trichloroethanimidate has a molecular weight of 216.50 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-enyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 21469195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).