2-[4-(2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic Acid , CAS No.497061-34-4

CAS: 497061-34-4 Cat. No.: F1232401 Molecular Weight: 334.4 PubChem CID: 3594064

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CCC(C(C1)C(=O)N2CCN(CC2)C3=CC=CC=C3F)C(=O)O
• IUPAC Name: 2-[4-(2-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
• InChIKey: JSOUCVOVUJICNR-UHFFFAOYSA-N
• INCHI: 1S/C18H23FN2O3/c19-15-7-3-4-8-16(15)20-9-11-21(12-10-20)17(22)13-5-1-2-6-14(13)18(23)24/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,23,24)
• Isomeric SMILES: C1CCC(C(C1)C(=O)N2CCN(CC2)C3=CC=CC=C3F)C(=O)O
• PubChem CID: 3594064
• Molecular Weight: 334.4

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: N-arylpiperazines Dialkylarylamines Aniline and substituted anilines Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Amino acid - Tertiary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen 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: 334.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 334.169 Da
• Monoisotopic Mass: 334.169 Da
• Topological Polar Surface Area: 60.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 465.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1