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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=CNC2=NC=C(C(=C21)C(=O)O)C(F)(F)F |
|---|---|
| IUPAC Name | 5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid |
| InChIKey | RQYFNIPEVRIQNX-UHFFFAOYSA-N |
| INCHI | 1S/C9H5F3N2O2/c10-9(11,12)5-3-14-7-4(1-2-13-7)6(5)8(15)16/h1-3H,(H,13,14)(H,15,16) |
| Isomeric SMILES | C1=CNC2=NC=C(C(=C21)C(=O)O)C(F)(F)F |
| PubChem CID | 50990503 |
| Molecular Weight | 230.14 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrrolopyridines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrrolopyridines |
| Alternative Parents | Pyridinecarboxylic acids Pyrroles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyrrolopyridine - Pyridine - Pyrrole - Heteroaromatic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. |
| External Descriptors | Not available |
| Molecular Weight | 230.140 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 1 |
| Exact Mass | 230.03 Da |
| Monoisotopic Mass | 230.03 Da |
| Topological Polar Surface Area | 66.000 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 295.000 |
| 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-(Trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid - CAS No(1260384-46-0) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/T/1/T166761.png)