2,6-Difluorophenyl 4-(diphenylmethyl)piperazinyl ketone , CAS No.496054-70-7

CAS: 496054-70-7 Cat. No.: D975626 Molecular Weight: 392.46 PubChem CID: 1293270

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=C(C=CC=C4F)F
• IUPAC Name: (4-benzhydrylpiperazin-1-yl)-(2,6-difluorophenyl)methanone
• InChIKey: BRPALXGSSFHSEU-UHFFFAOYSA-N
• INCHI: 1S/C24H22F2N2O/c25-20-12-7-13-21(26)22(20)24(29)28-16-14-27(15-17-28)23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,23H,14-17H2
• Isomeric SMILES: C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=C(C=CC=C4F)F
• PubChem CID: 1293270
• Molecular Weight: 392.46

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: 2-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Aralkylamines N-alkylpiperazines Fluorobenzenes Aryl fluorides Vinylogous halides Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Aralkylamine - N-alkylpiperazine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Vinylogous halide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 392.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 392.17 Da
• Monoisotopic Mass: 392.17 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 497.000
• 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