| Canonical Smiles | C1=CC(=C(C=C1F)C=CC(=O)O)C(F)(F)F |
|---|---|
| IUPAC Name | (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid |
| InChIKey | LGTHHQOWFLXKQU-DAFODLJHSA-N |
| INCHI | 1S/C10H6F4O2/c11-7-2-3-8(10(12,13)14)6(5-7)1-4-9(15)16/h1-5H,(H,15,16)/b4-1+ |
| Isomeric SMILES | C1=CC(=C(C=C1F)/C=C/C(=O)O)C(F)(F)F |
| PubChem CID | 5702898 |
| Molecular Weight | 234.15 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Cinnamic acids and derivatives |
| Subclass | Cinnamic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamic acids |
| Alternative Parents | Trifluoromethylbenzenes Styrenes Fluorobenzenes Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Cinnamic acid - Trifluoromethylbenzene - Styrene - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organohalogen compound - Organofluoride - Organooxygen compound - Alkyl fluoride - Alkyl halide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. |
| External Descriptors | Not available |
| Molecular Weight | 234.150 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 234.03 Da |
| Monoisotopic Mass | 234.03 Da |
| Topological Polar Surface Area | 37.300 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 285.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
