5-[N-(3',5'-Bistrifluoromethylbenzyl)amino]-2-methyltetrazole , CAS No.669080-86-8

CAS: 669080-86-8 Cat. No.: N1326997 Peso molecular: 325.21 PubChem CID: 23073221

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN1N=C(N=N1)NCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• InChIKey: BSPJOHYVYIDKRI-UHFFFAOYSA-N
• INCHI: 1S/C11H9F6N5/c1-22-20-9(19-21-22)18-5-6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-4H,5H2,1H3,(H,18,20)
• Isómeros SMILES: CN1N=C(N=N1)NCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
• PubChem CID: 23073221
• Peso molecular: 325.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzylamines Tetrazoles Heteroaromatic compounds Azacyclic compounds Organofluorides Hydrocarbon derivatives Amines Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzylamine - Azole - Tetrazole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Alkyl halide - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl fluoride - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl 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

Propiedades químicas y físicas

• Peso molecular: 325.210 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 325.076 Da
• Monoisotopic Mass: 325.076 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 351.000
• 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