| Canonical Smiles | C1=CN=C(N=C1)C2=C(C=C(C=C2)F)C(=O)O |
|---|---|
| IUPAC Name | 5-fluoro-2-pyrimidin-2-ylbenzoic acid |
| InChIKey | GWFSRJKDYXADOG-UHFFFAOYSA-N |
| INCHI | 1S/C11H7FN2O2/c12-7-2-3-8(9(6-7)11(15)16)10-13-4-1-5-14-10/h1-6H,(H,15,16) |
| Molecular Weight | 218.18 |
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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 | Halobenzoic acids |
| Alternative Parents | 3-halobenzoic acids Benzoic acids Benzoyl derivatives Fluorobenzenes Pyrimidines and pyrimidine derivatives Aryl fluorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Halobenzoic acid - 3-halobenzoic acid - 3-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Pyrimidine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 218.180 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 218.049 Da |
| Monoisotopic Mass | 218.049 Da |
| Topological Polar Surface Area | 63.100 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 256.000 |
| 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 |
