3-(3-Chloro-4-fluoroanilino)-1-(4-methoxyphenyl)-1-propanone , CAS No.717830-50-7

CAS: 717830-50-7 Cat. No.: C1244016 Molecular Weight: 307.75 PubChem CID: 855040

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(=O)CCNC2=CC(=C(C=C2)F)Cl
• IUPAC Name: 3-(3-chloro-4-fluoroanilino)-1-(4-methoxyphenyl)propan-1-one
• InChIKey: UTLAFJYDVIXVFQ-UHFFFAOYSA-N
• INCHI: 1S/C16H15ClFNO2/c1-21-13-5-2-11(3-6-13)16(20)8-9-19-12-4-7-15(18)14(17)10-12/h2-7,10,19H,8-9H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)C(=O)CCNC2=CC(=C(C=C2)F)Cl
• PubChem CID: 855040
• Molecular Weight: 307.75

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: Phenylalkylamines Phenoxy compounds Aniline and substituted anilines Anisoles Aryl alkyl ketones Methoxybenzenes Benzoyl derivatives Secondary alkylarylamines Alkyl aryl ethers Fluorobenzenes Chlorobenzenes Aryl chlorides Aryl fluorides Beta-amino ketones Organopnictogen compounds Organic oxides Organofluorides Hydrocarbon derivatives Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Anisole - Benzoyl - Phenol ether - Aryl alkyl ketone - Aniline or substituted anilines - Phenylalkylamine - Methoxybenzene - Phenoxy compound - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Chlorobenzene - Halobenzene - Fluorobenzene - Monocyclic benzene moiety - Benzenoid - Aryl halide - Aryl fluoride - Aryl chloride - Beta-aminoketone - Secondary amine - Ether - Organochloride - Amine - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organopnictogen compound - 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: 307.740 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 307.078 Da
• Monoisotopic Mass: 307.078 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 334.000
• 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