| Canonical Smiles | CC1=CC(=C(C=C1Br)C(=O)NC2CC2)F |
|---|---|
| IUPAC Name | 5-bromo-N-cyclopropyl-2-fluoro-4-methylbenzamide |
| InChIKey | WZYNTQZELODLIH-UHFFFAOYSA-N |
| INCHI | 1S/C11H11BrFNO/c1-6-4-10(13)8(5-9(6)12)11(15)14-7-2-3-7/h4-5,7H,2-3H2,1H3,(H,14,15) |
| Molecular Weight | 272.11 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Halobenzoic acids and derivatives |
| Direct Parent | 3-halobenzoic acids and derivatives |
| Alternative Parents | 2-halobenzoic acids and derivatives p-Toluamides Benzamides Benzoyl derivatives Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Vinylogous halides Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Organobromides Organofluorides Organonitrogen compounds Organooxygen compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzamide - P-toluamide - Toluamide - Benzoyl - Bromobenzene - Fluorobenzene - Halobenzene - Toluene - Aryl halide - Aryl bromide - Aryl fluoride - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organooxygen compound - Organohalogen compound - Organobromide - Organofluoride - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 272.110 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 271.001 Da |
| Monoisotopic Mass | 271.001 Da |
| Topological Polar Surface Area | 29.100 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 |
