1-(3-Nitrophenyl)-3-(4-(trifluoromethyl)anilino)-1-propanone - ≥95% , CAS No.477334-29-5

CAS: 477334-29-5 Cat. No.: N946310 Molecular Weight: 338.280 EC Number: 650-953-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCNC2=CC=C(C=C2)C(F)(F)F
• IUPAC Name: 1-(3-nitrophenyl)-3-[4-(trifluoromethyl)anilino]propan-1-one
• InChIKey: ODVNPHXFPCGIOO-UHFFFAOYSA-N
• INCHI: 1S/C16H13F3N2O3/c17-16(18,19)12-4-6-13(7-5-12)20-9-8-15(22)11-2-1-3-14(10-11)21(23)24/h1-7,10,20H,8-9H2
• Molecular Weight: 338.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Trifluoromethylbenzenes Nitrobenzenes Phenylalkylamines Aniline and substituted anilines Aryl alkyl ketones Benzoyl derivatives Nitroaromatic compounds Secondary alkylarylamines Beta-amino ketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organofluorides Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Aryl alkyl ketone - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Beta-aminoketone - Benzenoid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic zwitterion - Organofluoride - Organonitrogen compound - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Organic salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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: 338.280 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 338.088 Da
• Monoisotopic Mass: 338.088 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 443.000
• 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