About 4-chloro-4-(trifluoromethyl)oxetan-2-one
4-chloro-4-(trifluoromethyl)oxetan-2-one (PubChem CID 11052158) has the molecular formula C4H2ClF3O2
and a molecular weight of 174.50 g/mol. Its IUPAC name is 4-chloro-4-(trifluoromethyl)oxetan-2-one.
Molecular Properties
| Compound Name | 4-chloro-4-(trifluoromethyl)oxetan-2-one |
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| PubChem CID | 11052158 |
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| Molecular Formula | C4H2ClF3O2 |
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| Molecular Weight | 174.50 g/mol |
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| Exact Mass | 173.97 |
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| IUPAC Name | 4-chloro-4-(trifluoromethyl)oxetan-2-one |
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| SMILES | O=C1CC(Cl)(C(F)(F)F)O1 |
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| InChI | InChI=1S/C4H2ClF3O2/c5-3(4(6,7)8)1-2(9)10-3/h1H2 |
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| InChIKey | ZFFMVNMMLNJMKN-UHFFFAOYSA-N |
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| XLogP | 1.43 |
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| TPSA | 26.30 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 | 174.50 |
| LogP ≤ 5 | 1.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-chloro-4-(trifluoromethyl)oxetan-2-one?
The IUPAC name of 4-chloro-4-(trifluoromethyl)oxetan-2-one (CID 11052158) is 4-chloro-4-(trifluoromethyl)oxetan-2-one.
What is the SMILES notation for 4-chloro-4-(trifluoromethyl)oxetan-2-one?
The canonical SMILES for 4-chloro-4-(trifluoromethyl)oxetan-2-one is O=C1CC(Cl)(C(F)(F)F)O1.
What is the InChIKey of 4-chloro-4-(trifluoromethyl)oxetan-2-one?
The InChIKey is ZFFMVNMMLNJMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClF3O2/c5-3(4(6,7)8)1-2(9)10-3/h1H2.
What are the key properties of 4-chloro-4-(trifluoromethyl)oxetan-2-one?
4-chloro-4-(trifluoromethyl)oxetan-2-one has a molecular weight of 174.50 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-(trifluoromethyl)oxetan-2-one is sourced from PubChem (CID 11052158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).