5-(Trifluoromethyl)-1,2,4-oxadiazol-3-amine - ≥97% , CAS No.883877-86-9

CAS: 883877-86-9 Cat. No.: T1329395 PubChem CID: 11600703

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(=NC(=NO1)N)C(F)(F)F
• IUPAC Name: 5-(trifluoromethyl)-1,2,4-oxadiazol-3-amine
• InChIKey: PCOKNKJYNNUWEU-UHFFFAOYSA-N
• INCHI: 1S/C3H2F3N3O/c4-3(5,6)1-8-2(7)9-10-1/h(H2,7,9)
• Isomeric SMILES: C1(=NC(=NO1)N)C(F)(F)F
• PubChem CID: 11600703

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Primary amines
          • Level6 Primary aromatic amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Primary amines
• Direct Parent: Primary aromatic amines
• Alternative Parents: Heteroaromatic compounds 1,2,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Primary aromatic amine - 1,2,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Alkyl halide - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as primary aromatic amines. These are primary amines where the only hydrocarbyl substituent of the amine group is aromatic. Primary amines have the general formula RNH2 (R=aryl).
• 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: 153.060 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 153.015 Da
• Monoisotopic Mass: 153.015 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 127.000
• 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