1-(2-(Difluoromethoxy)benzoyl)piperazine - ≥95% , CAS No.446267-49-8

CAS: 446267-49-8 Cat. No.: D988598 Peso molecular: 256.250 Número EC: 982-792-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1)C(=O)C2=CC=CC=C2OC(F)F
• IUPAC Name: [2-(difluoromethoxy)phenyl]-piperazin-1-ylmethanone
• InChIKey: GAYUATPZDHVOEB-UHFFFAOYSA-N
• INCHI: 1S/C12H14F2N2O2/c13-12(14)18-10-4-2-1-3-9(10)11(17)16-7-5-15-6-8-16/h1-4,12,15H,5-8H2
• Peso molecular: 256.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Fluoromethoxy benzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Fluoromethoxy benzamides
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Piperazines N-acyl amines Tertiary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluoromethoxy benzamide - Phenoxy compound - Phenol ether - Benzoyl - Piperazine - N-acyl-amine - 1,4-diazinane - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluoromethoxy benzamides. These are organic compounds containing a benzamide, which is substituted by a fluoromethoxy 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

Propiedades químicas y físicas

• Peso molecular: 256.250 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 256.102 Da
• Monoisotopic Mass: 256.102 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 283.000
• 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