| Canonical Smiles | C1COCCC(=O)C1C(F)(F)F |
|---|---|
| IUPAC Name | 5-(trifluoromethyl)oxepan-4-one |
| InChIKey | SLHYVUBAHCBCTK-UHFFFAOYSA-N |
| INCHI | 1S/C7H9F3O2/c8-7(9,10)5-1-3-12-4-2-6(5)11/h5H,1-4H2 |
| Isomeric SMILES | C1COCCC(=O)C1C(F)(F)F |
| PubChem CID | 71669140 |
| Molecular Weight | 182.14 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Oxepanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Oxepanes |
| Alternative Parents | Cyclic ketones Oxacyclic compounds Dialkyl ethers Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Oxepane - Ketone - Cyclic ketone - Dialkyl ether - Ether - Oxacycle - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl fluoride - Carbonyl group - Organic oxide - Hydrocarbon derivative - Alkyl halide - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as oxepanes. These are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 182.140 g/mol |
|---|---|
| XLogP3 | 1.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 0 |
| Exact Mass | 182.055 Da |
| Monoisotopic Mass | 182.055 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 176.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
