| Canonical Smiles | C1=CC(=CC(=C1)F)CCC(=O)C2=CC(=C(C=C2)F)F |
|---|---|
| IUPAC Name | 1-(3,4-difluorophenyl)-3-(3-fluorophenyl)propan-1-one |
| InChIKey | KDXITCYWNAIQDX-UHFFFAOYSA-N |
| INCHI | 1S/C15H11F3O/c16-12-3-1-2-10(8-12)4-7-15(19)11-5-6-13(17)14(18)9-11/h1-3,5-6,8-9H,4,7H2 |
| Isomeric SMILES | C1=CC(=CC(=C1)F)CCC(=O)C2=CC(=C(C=C2)F)F |
| PubChem CID | 24726160 |
| Molecular Weight | 264.247 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Linear 1,3-diarylpropanoids |
| Subclass | Chalcones and dihydrochalcones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Retro-dihydrochalcones |
| Alternative Parents | Alkyl-phenylketones Butyrophenones Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Halobenzene - Fluorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl fluoride - Aryl halide - Ketone - Organic oxide - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. |
| External Descriptors | Not available |
| Molecular Weight | 264.240 g/mol |
|---|---|
| XLogP3 | 3.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 264.076 Da |
| Monoisotopic Mass | 264.076 Da |
| Topological Polar Surface Area | 17.100 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 308.000 |
| 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 |
