Nifluridide - ≥95% , CAS No.61444-62-0

CAS: 61444-62-0 Cat. No.: N1016294 Molecular Weight: 349.16 PubChem CID: 5464091

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1NC(=O)C(C(F)F)(F)F)N)[N+](=O)[O-])C(F)(F)F
• IUPAC Name: N-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanamide
• InChIKey: YUANPWFOQAEKNA-UHFFFAOYSA-N
• INCHI: 1S/C10H6F7N3O3/c11-7(12)9(13,14)8(21)19-4-1-3(10(15,16)17)2-5(6(4)18)20(22)23/h1-2,7H,18H2,(H,19,21)
• Isomeric SMILES: C1=C(C=C(C(=C1NC(=O)C(C(F)F)(F)F)N)[N+](=O)[O-])C(F)(F)F
• PubChem CID: 5464091
• Molecular Weight: 349.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: 2'-Aminoanilides Nitrobenzenes Aniline and substituted anilines N-arylamides Nitroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organic salts Hydrocarbon derivatives Carbonyl compounds Organic zwitterions Organofluorides Alkyl fluorides Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - 2'-aminoanilide - Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - Aniline or substituted anilines - Amino acid or derivatives - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxoazanium - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Alkyl fluoride - Organohalogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Alkyl halide - Carbonyl group - Organic zwitterion - Organic salt - Organic oxide - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 349.160 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 3
• Exact Mass: 349.03 Da
• Monoisotopic Mass: 349.03 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 466.000
• 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