| Sonrisas canónicas | B(C1=C(C=CC(=C1)C(=O)NC2=CC=CC=C2)F)(O)O |
|---|---|
| IUPAC Name | [2-fluoro-5-(phenylcarbamoyl)phenyl]boronic acid |
| InChIKey | KNJJUAJHTJOKIU-UHFFFAOYSA-N |
| INCHI | 1S/C13H11BFNO3/c15-12-7-6-9(8-11(12)14(18)19)13(17)16-10-4-2-1-3-5-10/h1-8,18-19H,(H,16,17) |
| Isómeros SMILES | B(C1=C(C=CC(=C1)C(=O)NC2=CC=CC=C2)F)(O)O |
| Peso molecular | 259 |
| Reaxy-Rn | 31798702 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31798702&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Anilides |
| Intermediate Tree Nodes | Aromatic anilides |
| Direct Parent | Benzanilides |
| Alternative Parents | 4-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Fluorobenzenes Aryl fluorides Secondary carboxylic acid amides Boronic acids Organic metalloid salts Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzanilide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic metalloid salt - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organic metalloid moeity - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. |
| External Descriptors | Not available |
| Peso molecular | 259.040 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 259.082 Da |
| Monoisotopic Mass | 259.082 Da |
| Topological Polar Surface Area | 69.600 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 310.000 |
| 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 |
