1-(2-Fluoro-4-nitrophenyl)piperidine-4-carboxamide - ≥97% , CAS No.912894-29-2

CAS: 912894-29-2 Cat. No.: F998596 Molecular Weight: 267.26 PubChem CID: 26597687

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(=O)N)C2=C(C=C(C=C2)[N+](=O)[O-])F
• IUPAC Name: 1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxamide
• InChIKey: FGOQYAIMZGNCRE-UHFFFAOYSA-N
• INCHI: 1S/C12H14FN3O3/c13-10-7-9(16(18)19)1-2-11(10)15-5-3-8(4-6-15)12(14)17/h1-2,7-8H,3-6H2,(H2,14,17)
• Isomeric SMILES: C1CN(CCC1C(=O)N)C2=C(C=C(C=C2)[N+](=O)[O-])F
• PubChem CID: 26597687
• Molecular Weight: 267.26

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: Piperidinecarboxamides Nitrobenzenes Aniline and substituted anilines Nitroaromatic compounds Dialkylarylamines Fluorobenzenes Aryl fluorides Primary carboxylic acid amides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic zwitterions Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Nitrobenzene - Piperidinecarboxamide - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - Carboxamide group - Tertiary amine - Amino acid or derivatives - Primary carboxylic acid amide - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Amine - Organic zwitterion - Carbonyl group - Organohalogen compound - Organic salt - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - 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: 267.260 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 267.102 Da
• Monoisotopic Mass: 267.102 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 353.000
• 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