| Canonical Smiles | CC1=CC=C(N1C2=CC(=CC=C2)F)C |
|---|---|
| IUPAC Name | 1-(3-fluorophenyl)-2,5-dimethylpyrrole |
| InChIKey | WSZMMKRHLWEHTD-UHFFFAOYSA-N |
| INCHI | 1S/C12H12FN/c1-9-6-7-10(2)14(9)12-5-3-4-11(13)8-12/h3-8H,1-2H3 |
| Isomeric SMILES | CC1=CC=C(N1C2=CC(=CC=C2)F)C |
| PubChem CID | 4763639 |
| Molecular Weight | 189.23 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrroles |
| Subclass | Substituted pyrroles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrroles |
| Alternative Parents | Fluorobenzenes Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 1-phenylpyrrole - Halobenzene - Fluorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. |
| External Descriptors | Not available |
| Molecular Weight | 189.230 g/mol |
|---|---|
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 189.095 Da |
| Monoisotopic Mass | 189.095 Da |
| Topological Polar Surface Area | 4.900 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 185.000 |
| 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 |
