1-(4-Fluorophenyl)-1，3，8-triazaspiro[4.5]decan-4-one - ≥97% , CAS No.58012-16-1

CAS: 58012-16-1 Cat. No.: T695123 EC Number: 261-071-3 PubChem CID: 93915

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CNCCC12C(=O)NCN2C3=CC=C(C=C3)F
• IUPAC Name: 1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
• InChIKey: BEEPXSBZGLKIOT-UHFFFAOYSA-N
• INCHI: 1S/C13H16FN3O/c14-10-1-3-11(4-2-10)17-9-16-12(18)13(17)5-7-15-8-6-13/h1-4,15H,5-9H2,(H,16,18)
• Isomeric SMILES: C1CNCCC12C(=O)NCN2C3=CC=C(C=C3)F
• Alternate CAS: 58012-16-1
• PubChem CID: 93915

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: Alpha amino acids and derivatives Azaspirodecane derivatives Aniline and substituted anilines Dialkylarylamines Fluorobenzenes Imidazolidinones Aryl fluorides Piperidines Lactams Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Hydrocarbon derivatives Organofluorides Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylimidazolidine - Alpha-amino acid or derivatives - Azaspirodecane - Aniline or substituted anilines - Dialkylarylamine - Fluorobenzene - Halobenzene - Aryl halide - Imidazolidinone - Benzenoid - Piperidine - Monocyclic benzene moiety - Aryl fluoride - Secondary carboxylic acid amide - Lactam - Carboxamide group - Amino acid or derivatives - Secondary aliphatic amine - Carboxylic acid derivative - Secondary amine - Azacycle - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline 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: 249.280 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 249.128 Da
• Monoisotopic Mass: 249.128 Da
• Topological Polar Surface Area: 44.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 322.000
• 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