5-(Trifluoromethyl)quinazoline-2,4-diamine - ≥97% , CAS No.133116-84-4

CAS: 133116-84-4 Cat. No.: T1334253 PubChem CID: 456223

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C2C(=C1)N=C(N=C2N)N)C(F)(F)F
• IUPAC Name: 5-(trifluoromethyl)quinazoline-2,4-diamine
• InChIKey: BKZKSEVOJGEMSX-UHFFFAOYSA-N
• INCHI: 1S/C9H7F3N4/c10-9(11,12)4-2-1-3-5-6(4)7(13)16-8(14)15-5/h1-3H,(H4,13,14,15,16)
• Isomeric SMILES: C1=CC(=C2C(=C1)N=C(N=C2N)N)C(F)(F)F
• Alternate CAS: 133116-84-4
• PubChem CID: 456223

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: Aminopyrimidines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Aminopyrimidine - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - 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: 228.170 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 228.062 Da
• Monoisotopic Mass: 228.062 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 258.000
• 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