4-(4,4-Difluoropiperidin-1-yl)-3,5-difluoroaniline - ≥95% , CAS No.1292836-32-8

CAS: 1292836-32-8 Cat. No.: D993550 Molecular Weight: 248.220

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1(F)F)C2=C(C=C(C=C2F)N)F
• IUPAC Name: 4-(4,4-difluoropiperidin-1-yl)-3,5-difluoroaniline
• InChIKey: AHFPIDCSAWYOJP-UHFFFAOYSA-N
• INCHI: 1S/C11H12F4N2/c12-8-5-7(16)6-9(13)10(8)17-3-1-11(14,15)2-4-17/h5-6H,1-4,16H2
• Molecular Weight: 248.220

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 Fluorobenzenes Aryl fluorides Azacyclic compounds Primary amines Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Aniline or substituted anilines - Dialkylarylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Primary amine - 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: 248.220 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 248.094 Da
• Monoisotopic Mass: 248.094 Da
• Topological Polar Surface Area: 29.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 252.000
• 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