5-Butyl-5-(4-fluorophenyl)-2,4-imidazolidinedione - ≥95% , CAS No.852399-93-0

CAS: 852399-93-0 Cat. No.: B1290904 Molecular Weight: 250.27 EC Number: 107-692-4

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCC1(C(=O)NC(=O)N1)C2=CC=C(C=C2)F
• IUPAC Name: 5-butyl-5-(4-fluorophenyl)imidazolidine-2,4-dione
• InChIKey: NAVKQMFSENZTKK-UHFFFAOYSA-N
• INCHI: 1S/C13H15FN2O2/c1-2-3-8-13(11(17)15-12(18)16-13)9-4-6-10(14)7-5-9/h4-7H,2-3,8H2,1H3,(H2,15,16,17,18)
• Molecular Weight: 250.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins
              • Level8 Phenylhydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones - Hydantoins
• Direct Parent: Phenylhydantoins
• Alternative Parents: Alpha amino acid amides Phenylimidazolidines Fluorobenzenes N-acyl amines Dicarboximides Organic carbonic acids and derivatives Vinyl fluorides Fluoroalkenes Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylhydantoin - Alpha-amino acid amide - Phenylimidazolidine - Alpha-amino acid or derivatives - Halobenzene - Fluorobenzene - Benzenoid - N-acyl-amine - Monocyclic benzene moiety - Dicarboximide - Carbonic acid derivative - Azacycle - Fluoroalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl 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: 250.270 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 250.112 Da
• Monoisotopic Mass: 250.112 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 340.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1