N-[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide , CAS No.156425-51-3

CAS: 156425-51-3 Cat. No.: N1061036 Molecular Weight: 381.04 PubChem CID: 18995328

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1NC(=O)C(F)(F)F)[N+](=O)[O-])Br)C(F)(F)F
• IUPAC Name: N-[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
• InChIKey: PVDJYCKTHFOWDI-UHFFFAOYSA-N
• INCHI: 1S/C9H3BrF6N2O3/c10-4-2-6(18(20)21)5(1-3(4)8(11,12)13)17-7(19)9(14,15)16/h1-2H,(H,17,19)
• Isomeric SMILES: C1=C(C(=CC(=C1NC(=O)C(F)(F)F)[N+](=O)[O-])Br)C(F)(F)F
• PubChem CID: 18995328
• Molecular Weight: 381.04

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: Anilides Nitrobenzenes N-arylamides Nitroaromatic compounds Bromobenzenes Aryl bromides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Alkyl fluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic salts Organobromides Organofluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Secondary carboxylic acid amide - C-nitro compound - Organic nitro compound - Carboxamide group - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Alkyl fluoride - Alkyl halide - Organobromide - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic cation - 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

• Melt Point(°C): 108-110°
• Molecular Weight: 381.030 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 1
• Exact Mass: 379.923 Da
• Monoisotopic Mass: 379.923 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 421.000
• 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