| Canonical Smiles | C1=CC=C(C(=C1)C(=O)O)NC2=CC(=CC=C2)F |
|---|---|
| IUPAC Name | 2-(3-fluoroanilino)benzoic acid |
| InChIKey | HYZIDPAMLUKNIR-UHFFFAOYSA-N |
| INCHI | 1S/C13H10FNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17) |
| Isomeric SMILES | C1=CC=C(C(=C1)C(=O)O)NC2=CC(=CC=C2)F |
| PubChem CID | 120158 |
| Molecular Weight | 231.23 |
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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 | Aminobenzoic acids and derivatives |
| Direct Parent | Aminobenzoic acids |
| Alternative Parents | Benzoic acids Benzoyl derivatives Aniline and substituted anilines Fluorobenzenes Aryl fluorides Vinylogous amides Amino acids Secondary amines Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminobenzoic acid - Benzoic acid - Aniline or substituted anilines - Benzoyl - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Vinylogous amide - Amino acid - Amino acid or derivatives - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety. |
| External Descriptors | Not available |
| Melt Point(°C) | 158-163 |
|---|---|
| Molecular Weight | 231.220 g/mol |
| XLogP3 | 5.000 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 231.07 Da |
| Monoisotopic Mass | 231.07 Da |
| Topological Polar Surface Area | 49.300 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 272.000 |
| 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 |
