| Canonical Smiles | CC1=CC(=NO1)C(F)(F)F |
|---|---|
| IUPAC Name | 5-methyl-3-(trifluoromethyl)-1,2-oxazole |
| InChIKey | PQKSCGVOQVRTEH-UHFFFAOYSA-N |
| INCHI | 1S/C5H4F3NO/c1-3-2-4(9-10-3)5(6,7)8/h2H,1H3 |
| Isomeric SMILES | CC1=CC(=NO1)C(F)(F)F |
| PubChem CID | 4737066 |
| Molecular Weight | 151.088 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Isoxazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoxazoles |
| Alternative Parents | Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Isoxazole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively. |
| External Descriptors | Not available |
| Molecular Weight | 151.090 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 0 |
| Exact Mass | 151.024 Da |
| Monoisotopic Mass | 151.024 Da |
| Topological Polar Surface Area | 26.000 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 125.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
