3-(4-(Trifluoromethyl)phenyl)piperazin-2-one - ≥98% , CAS No.185110-29-6

CAS: 185110-29-6 Cat. No.: T1304098 Molecular Weight: 244.21 EC Number: 818-379-3

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CNC(=O)C(N1)C2=CC=C(C=C2)C(F)(F)F
• IUPAC Name: 3-[4-(trifluoromethyl)phenyl]piperazin-2-one
• InChIKey: RKKAPCSDNLGCTJ-UHFFFAOYSA-N
• INCHI: 1S/C11H11F3N2O/c12-11(13,14)8-3-1-7(2-4-8)9-10(17)16-6-5-15-9/h1-4,9,15H,5-6H2,(H,16,17)
• Molecular Weight: 244.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: Alpha amino acid amides Trifluoromethylbenzenes Aralkylamines Secondary carboxylic acid amides Lactams Dialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Phenylpiperazine - Alpha-amino acid or derivatives - Trifluoromethylbenzene - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Alkyl fluoride - Alkyl halide - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to 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: 244.210 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 244.082 Da
• Monoisotopic Mass: 244.082 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 285.000
• 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