3-(4-Fluoroanilino)-1-(3-nitrophenyl)-1-propanone - ≥95% , CAS No.350039-84-8

CAS: 350039-84-8 Cat. No.: F1330607 Molecular Weight: 288.28 EC Number: 651-020-7 PubChem CID: 580285

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCNC2=CC=C(C=C2)F
• IUPAC Name: 3-(4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one
• InChIKey: AEXQSORQCYRTJF-UHFFFAOYSA-N
• INCHI: 1S/C15H13FN2O3/c16-12-4-6-13(7-5-12)17-9-8-15(19)11-2-1-3-14(10-11)18(20)21/h1-7,10,17H,8-9H2
• Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCNC2=CC=C(C=C2)F
• PubChem CID: 580285
• Molecular Weight: 288.28

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: Nitrobenzenes Aniline and substituted anilines Phenylalkylamines Aryl alkyl ketones Benzoyl derivatives Nitroaromatic compounds Secondary alkylarylamines Fluorobenzenes Aryl fluorides Beta-amino ketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic zwitterions Organopnictogen compounds Organofluorides Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrobenzene - Benzoyl - Nitroaromatic compound - Aryl alkyl ketone - Aniline or substituted anilines - Phenylalkylamine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Beta-aminoketone - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Organic zwitterion - Organopnictogen compound - Amine - Organohalogen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - 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: 288.270 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 288.091 Da
• Monoisotopic Mass: 288.091 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 364.000
• 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