2-fluoro-N'-methyl-N'-[2-(trifluoromethyl)quinazolin-4-yl]benzohydrazide , CAS No.477867-52-0

CAS: 477867-52-0 Cat. No.: F969498 Molecular Weight: 364.3 PubChem CID: 1489619

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C1=NC(=NC2=CC=CC=C21)C(F)(F)F)NC(=O)C3=CC=CC=C3F
• IUPAC Name: 2-fluoro-N'-methyl-N'-[2-(trifluoromethyl)quinazolin-4-yl]benzohydrazide
• InChIKey: LTSPIZFHEVXVHI-UHFFFAOYSA-N
• INCHI: 1S/C17H12F4N4O/c1-25(24-15(26)10-6-2-4-8-12(10)18)14-11-7-3-5-9-13(11)22-16(23-14)17(19,20)21/h2-9H,1H3,(H,24,26)
• Isomeric SMILES: CN(C1=NC(=NC2=CC=CC=C21)C(F)(F)F)NC(=O)C3=CC=CC=C3F
• PubChem CID: 1489619
• Molecular Weight: 364.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: 2-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Pyrimidines and pyrimidine derivatives Aryl fluorides Imidolactams Vinylogous halides Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organooxygen compounds Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Vinylogous halide - Carboxylic acid hydrazide - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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: 364.300 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 364.095 Da
• Monoisotopic Mass: 364.095 Da
• Topological Polar Surface Area: 58.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 504.000
• 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