2,2,2-trifluoro-N-(2-methoxy-3,5-dinitrophenethyl)acetamide , CAS No.1161880-88-1

CAS: 1161880-88-1 Cat. No.: T1005318 Peso molecular: 337.21 PubChem CID: 44195952

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCNC(=O)C(F)(F)F
• IUPAC Name: 2,2,2-trifluoro-N-[2-(2-methoxy-3,5-dinitrophenyl)ethyl]acetamide
• InChIKey: JZODKUSYIZSQRH-UHFFFAOYSA-N
• INCHI: 1S/C11H10F3N3O6/c1-23-9-6(2-3-15-10(18)11(12,13)14)4-7(16(19)20)5-8(9)17(21)22/h4-5H,2-3H2,1H3,(H,15,18)
• Isómeros SMILES: COC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCNC(=O)C(F)(F)F
• PubChem CID: 44195952
• Peso molecular: 337.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic oxides Organic salts Hydrocarbon derivatives Carbonyl compounds Organofluorides Alkyl fluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Ether - Organic oxoazanium - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organooxygen compound - Organohalogen compound - Alkyl fluoride - Organic oxide - Alkyl halide - Organic nitrogen compound - Carbonyl group - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 337.210 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 337.052 Da
• Monoisotopic Mass: 337.052 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 461.000
• 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