4-((4-(Trifluoromethoxy)anilino)methyl)-1(2H)-phthalazinone , CAS No.305368-11-0

CAS: 305368-11-0 Cat. No.: T990981 Molecular Weight: 335.280

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=NNC2=O)CNC3=CC=C(C=C3)OC(F)(F)F
• IUPAC Name: 4-[[4-(trifluoromethoxy)anilino]methyl]-2H-phthalazin-1-one
• InChIKey: XQMXCTWAARIHIO-UHFFFAOYSA-N
• INCHI: 1S/C16H12F3N3O2/c17-16(18,19)24-11-7-5-10(6-8-11)20-9-14-12-3-1-2-4-13(12)15(23)22-21-14/h1-8,20H,9H2,(H,22,23)
• Molecular Weight: 335.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 Phthalazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: Phthalazinones
• Alternative Parents: Phenylalkylamines Phenoxy compounds Phenol ethers Aniline and substituted anilines Secondary alkylarylamines Pyridazinones Heteroaromatic compounds Trihalomethanes Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Organofluorides Organooxygen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - Phenoxy compound - Phenol ether - Phenylalkylamine - Aniline or substituted anilines - Pyridazinone - Aralkylamine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Lactam - Trihalomethane - Azacycle - Secondary amine - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone 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: 335.280 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 335.088 Da
• Monoisotopic Mass: 335.088 Da
• Topological Polar Surface Area: 62.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 487.000
• 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