| Canonical Smiles | C1=CC(=NC=C1OC(F)(F)F)C#N |
|---|---|
| IUPAC Name | 5-(trifluoromethoxy)pyridine-2-carbonitrile |
| InChIKey | DTRQAIRWABWMJN-UHFFFAOYSA-N |
| INCHI | 1S/C7H3F3N2O/c8-7(9,10)13-6-2-1-5(3-11)12-4-6/h1-2,4H |
| Isomeric SMILES | C1=CC(=NC=C1OC(F)(F)F)C#N |
| PubChem CID | 68111587 |
| Molecular Weight | 188.11 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | O-alkylpyrimidines |
| Alternative Parents | Polyhalopyridines 2-halopyridines Secondary ketimines Heteroaromatic compounds Trihalomethanes Propargyl-type 1,3-dipolar organic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | O-alkylpyrimidine - Polyhalopyridine - 2-halopyridine - Pyridine - Heteroaromatic compound - Secondary ketimine - Trihalomethane - Ketimine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Halomethane - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Imine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as o-alkylpyrimidines. These are compounds containing a pyrimidine , which is O-alkylated at one or more ring positions. |
| External Descriptors | Not available |
| Molecular Weight | 188.110 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 1 |
| Exact Mass | 188.02 Da |
| Monoisotopic Mass | 188.02 Da |
| Topological Polar Surface Area | 45.900 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 220.000 |
| 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 |
