2,2,2-trifluoro-N-(2-hydroxy-3,5-dinitrophenethyl)acetamide , CAS No.1161880-89-2

CAS: 1161880-89-2 Cat. No.: T1005319 Peso molecular: 323.19 PubChem CID: 44196619

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C(=C1CCNC(=O)C(F)(F)F)O)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 2,2,2-trifluoro-N-[2-(2-hydroxy-3,5-dinitrophenyl)ethyl]acetamide
• InChIKey: WZAQNOUVPIHSTQ-UHFFFAOYSA-N
• INCHI: 1S/C10H8F3N3O6/c11-10(12,13)9(18)14-2-1-5-3-6(15(19)20)4-7(8(5)17)16(21)22/h3-4,17H,1-2H2,(H,14,18)
• Isómeros SMILES: C1=C(C=C(C(=C1CCNC(=O)C(F)(F)F)O)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 44196619
• Peso molecular: 323.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitrophenols
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitrophenol - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Alkyl fluoride - Alkyl halide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups.
• 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: 323.180 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 323.037 Da
• Monoisotopic Mass: 323.037 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 447.000
• 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