1-(2,4-Difluorophenyl)piperidin-4-one - ≥95% , CAS No.1016680-08-2

CAS: 1016680-08-2 Cat. No.: D1335304 Molecular Weight: 211.2 EC Number: 832-680-7 PubChem CID: 20770567

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1=O)C2=C(C=C(C=C2)F)F
• IUPAC Name: 1-(2,4-difluorophenyl)piperidin-4-one
• InChIKey: IPHZDXYCDOEZDZ-UHFFFAOYSA-N
• INCHI: 1S/C11H11F2NO/c12-8-1-2-11(10(13)7-8)14-5-3-9(15)4-6-14/h1-2,7H,3-6H2
• Isomeric SMILES: C1CN(CCC1=O)C2=C(C=C(C=C2)F)F
• PubChem CID: 20770567
• Molecular Weight: 211.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Piperidinones Fluorobenzenes Aryl fluorides Cyclic ketones Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Piperidinone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Cyclic ketone - Tertiary amine - Ketone - Azacycle - Organic oxygen compound - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 211.210 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 211.081 Da
• Monoisotopic Mass: 211.081 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 237.000
• 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