About propan-2-one;2,2,2-trichloroacetaldehyde
propan-2-one;2,2,2-trichloroacetaldehyde (PubChem CID 21290202) has the molecular formula C5H7Cl3O2
and a molecular weight of 205.47 g/mol. Its IUPAC name is propan-2-one;2,2,2-trichloroacetaldehyde.
Molecular Properties
| Compound Name | propan-2-one;2,2,2-trichloroacetaldehyde |
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| PubChem CID | 21290202 |
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| Molecular Formula | C5H7Cl3O2 |
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| Molecular Weight | 205.47 g/mol |
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| Exact Mass | 203.95 |
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| IUPAC Name | propan-2-one;2,2,2-trichloroacetaldehyde |
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| SMILES | CC(C)=O.O=CC(Cl)(Cl)Cl |
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| InChI | InChI=1S/C3H6O.C2HCl3O/c1-3(2)4;3-2(4,5)1-6/h1-2H3;1H |
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| InChIKey | NACOEOOITFWVRQ-UHFFFAOYSA-N |
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| XLogP | 2.15 |
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| TPSA | 34.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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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 |
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| MW ≤ 500 | 205.47 |
| LogP ≤ 5 | 2.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of propan-2-one;2,2,2-trichloroacetaldehyde?
The IUPAC name of propan-2-one;2,2,2-trichloroacetaldehyde (CID 21290202) is propan-2-one;2,2,2-trichloroacetaldehyde.
What is the SMILES notation for propan-2-one;2,2,2-trichloroacetaldehyde?
The canonical SMILES for propan-2-one;2,2,2-trichloroacetaldehyde is CC(C)=O.O=CC(Cl)(Cl)Cl.
What is the InChIKey of propan-2-one;2,2,2-trichloroacetaldehyde?
The InChIKey is NACOEOOITFWVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.C2HCl3O/c1-3(2)4;3-2(4,5)1-6/h1-2H3;1H.
What are the key properties of propan-2-one;2,2,2-trichloroacetaldehyde?
propan-2-one;2,2,2-trichloroacetaldehyde has a molecular weight of 205.47 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-one;2,2,2-trichloroacetaldehyde is sourced from PubChem (CID 21290202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).