Fentrifanil , CAS No.62441-54-7

CAS: 62441-54-7 Cat. No.: F1237541 EC Number: 263-546-0 PubChem CID: 12797626

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C(F)(F)F)NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)Cl
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitro-6-(trifluoromethyl)aniline
• InChIKey: FVJQBZVCJVMBIP-UHFFFAOYSA-N
• INCHI: 1S/C14H6ClF6N3O4/c15-9-2-1-6(13(16,17)18)3-10(9)22-12-8(14(19,20)21)4-7(23(25)26)5-11(12)24(27)28/h1-5,22H
• Isomeric SMILES: C1=CC(=C(C=C1C(F)(F)F)NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)Cl
• Alternate CAS: 62441-54-7
• PubChem CID: 12797626
• MeSH Entry Terms: 2'-chloro-2,4-dinitro-5'-6-di(trifluoromethyl)diphenylamine;CDTD;fentrifanil;N-(2-chloro-5-(trifluoromethyl)phenyl)-2,4-dinitro-6-(trifluoromethyl)benzenamine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Trifluoromethylbenzenes Nitrobenzenes Nitroaromatic compounds Chlorobenzenes Aryl chlorides Primary aromatic amines Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Secondary amines Organic salts Organic oxides Alkyl fluorides Hydrocarbon derivatives Organochlorides Organofluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Primary aromatic amine - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Organic oxide - Hydrocarbon derivative - Organofluoride - Organochloride - Organonitrogen compound - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organic salt - Organic oxygen compound - Amine - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro 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: 429.660 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 2
• Exact Mass: 428.995 Da
• Monoisotopic Mass: 428.995 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 594.000
• 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