| Canonical Smiles | C1=CC(=CC=C1CC2=NOC(=N2)CCl)F |
|---|---|
| IUPAC Name | 5-(chloromethyl)-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole |
| InChIKey | URRYAPDXDYWJLI-UHFFFAOYSA-N |
| INCHI | 1S/C10H8ClFN2O/c11-6-10-13-9(14-15-10)5-7-1-3-8(12)4-2-7/h1-4H,5-6H2 |
| Molecular Weight | 226.63 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fluorobenzenes |
| Alternative Parents | Aryl fluorides Heteroaromatic compounds 1,2,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl chlorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Fluorobenzene - Aryl fluoride - Aryl halide - 1,2,4-oxadiazole - Heteroaromatic compound - Azole - Oxadiazole - Oxacycle - Azacycle - Organoheterocyclic compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl chloride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Alkyl halide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 226.630 g/mol |
|---|---|
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 226.031 Da |
| Monoisotopic Mass | 226.031 Da |
| Topological Polar Surface Area | 38.900 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 200.000 |
| 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 |
![5-(Chloromethyl)-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole - ≥95% , CAS No.867315-05-7](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)