N-(4-bromo-2-fluorophenyl)-2-(4-isopropylphenoxy)acetamide , CAS No.432526-49-3

CAS: 432526-49-3 Cat. No.: N1035082 PubChem CID: 988593

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC=C(C=C1)OCC(=O)NC2=C(C=C(C=C2)Br)F
• IUPAC Name: N-(4-bromo-2-fluorophenyl)-2-(4-propan-2-ylphenoxy)acetamide
• InChIKey: SZRSJKXICOEKPG-UHFFFAOYSA-N
• INCHI: 1S/C17H17BrFNO2/c1-11(2)12-3-6-14(7-4-12)22-10-17(21)20-16-8-5-13(18)9-15(16)19/h3-9,11H,10H2,1-2H3,(H,20,21)
• Isomeric SMILES: CC(C)C1=CC=C(C=C1)OCC(=O)NC2=C(C=C(C=C2)Br)F
• Alternate CAS: 432526-49-3
• PubChem CID: 988593

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Phenylpropanes Cumenes Phenoxy compounds Phenol ethers N-arylamides Alkyl aryl ethers Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Secondary carboxylic acid amides Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Cumene - Phenylpropane - Phenoxy compound - N-arylamide - Phenol ether - Alkyl aryl ether - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organobromide - Organofluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 366.200 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 365.043 Da
• Monoisotopic Mass: 365.043 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 359.000
• 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