| Canonical Smiles | B(C1=CC(=CC(=C1F)C(F)(F)F)OCC)(O)O |
|---|---|
| IUPAC Name | [5-ethoxy-2-fluoro-3-(trifluoromethyl)phenyl]boronic acid |
| InChIKey | HLNNKYHTOVDUGK-UHFFFAOYSA-N |
| INCHI | 1S/C9H9BF4O3/c1-2-17-5-3-6(9(12,13)14)8(11)7(4-5)10(15)16/h3-4,15-16H,2H2,1H3 |
| Isomeric SMILES | B(C1=CC(=CC(=C1F)C(F)(F)F)OCC)(O)O |
| PubChem CID | 56776555 |
| Molecular Weight | 251.97 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Trifluoromethylbenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Trifluoromethylbenzenes |
| Alternative Parents | Phenoxy compounds Phenol ethers Fluorobenzenes Alkyl aryl ethers Aryl fluorides Boronic acids Organic metalloid salts Organometalloid compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Boronic acid - Boronic acid derivative - Ether - Organic metalloid salt - Organooxygen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. |
| External Descriptors | Not available |
| Molecular Weight | 251.970 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Exact Mass | 252.058 Da |
| Monoisotopic Mass | 252.058 Da |
| Topological Polar Surface Area | 49.700 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 249.000 |
| 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 |
