| Canonical Smiles | C1COCCN1C2=C(C=C(C=C2)F)C#N |
|---|---|
| IUPAC Name | 5-fluoro-2-morpholin-4-ylbenzonitrile |
| InChIKey | BJWGVYUXZCRDRZ-UHFFFAOYSA-N |
| INCHI | 1S/C11H11FN2O/c12-10-1-2-11(9(7-10)8-13)14-3-5-15-6-4-14/h1-2,7H,3-6H2 |
| Molecular Weight | 206.22 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Oxazinanes |
| Subclass | Morpholines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylmorpholines |
| Alternative Parents | Dialkylarylamines Benzonitriles Aniline and substituted anilines Fluorobenzenes Aryl fluorides Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylmorpholine - Benzonitrile - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Carbonitrile - Nitrile - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Cyanide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond. |
| External Descriptors | Not available |
| Molecular Weight | 206.220 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 206.086 Da |
| Monoisotopic Mass | 206.086 Da |
| Topological Polar Surface Area | 36.300 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 257.000 |
| 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 |
