≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1(CC(CCO1)CN2CCC(CC2)(CNC(=O)C3=CC(=CC(=C3)Cl)Cl)F)C |
|---|---|
| IUPAC Name | 3,5-dichloro-N-[[1-[(2,2-dimethyloxan-4-yl)methyl]-4-fluoropiperidin-4-yl]methyl]benzamide |
| InChIKey | DKNDOKIVCXTFHJ-UHFFFAOYSA-N |
| INCHI | 1S/C21H29Cl2FN2O2/c1-20(2)12-15(3-8-28-20)13-26-6-4-21(24,5-7-26)14-25-19(27)16-9-17(22)11-18(23)10-16/h9-11,15H,3-8,12-14H2,1-2H3,(H,25,27) |
| Isomeric SMILES | CC1(CC(CCO1)CN2CCC(CC2)(CNC(=O)C3=CC(=CC(=C3)Cl)Cl)F)C |
| PubChem CID | 16005493 |
| Molecular Weight | 431.4 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
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 | 3-halobenzoic acids and derivatives |
| Alternative Parents | Benzamides Benzoyl derivatives Dichlorobenzenes Piperidines Oxanes Aryl chlorides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organochlorides Alkyl fluorides Organic oxides Organofluorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3-halobenzoic acid or derivatives - Benzamide - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Oxane - Piperidine - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Organoheterocyclic compound - Ether - Azacycle - Alkyl fluoride - Organohalogen compound - Organochloride - Organofluoride - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 431.400 g/mol |
|---|---|
| XLogP3 | 4.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 430.159 Da |
| Monoisotopic Mass | 430.159 Da |
| Topological Polar Surface Area | 41.600 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 530.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
