| Canonical Smiles | C1=CC=C(C(=C1)C2=NOC(=N2)CCl)F |
|---|---|
| IUPAC Name | 5-(chloromethyl)-3-(2-fluorophenyl)-1,2,4-oxadiazole |
| InChIKey | OUTFQFIWFLMIOE-UHFFFAOYSA-N |
| INCHI | 1S/C9H6ClFN2O/c10-5-8-12-9(13-14-8)6-3-1-2-4-7(6)11/h1-4H,5H2 |
| Isomeric SMILES | C1=CC=C(C(=C1)C2=NOC(=N2)CCl)F |
| PubChem CID | 15133760 |
| Molecular Weight | 212.61 |
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 | Oxadiazoles |
| Intermediate Tree Nodes | 1,2,4-oxadiazoles |
| Direct Parent | Phenyloxadiazoles |
| Alternative Parents | Fluorobenzenes Aryl fluorides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl chlorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenyl-1,2,4-oxadiazole - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Oxacycle - Azacycle - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond. |
| External Descriptors | Not available |
| Molecular Weight | 212.610 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 212.015 Da |
| Monoisotopic Mass | 212.015 Da |
| Topological Polar Surface Area | 38.900 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 196.000 |
| 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 |
