Schembl6669711 - ≥97% , CAS No.167155-78-4

CAS: 167155-78-4 Cat. No.: S1007560 PubChem CID: 9799091

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2C3=CC=CC=C3C4C(C4(F)F)C5=CC=CC=C25
• IUPAC Name: 1-[(2R,4S)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazine
• InChIKey: RNCPKPNQPISLFR-DFNIBXOVSA-N
• INCHI: 1S/C20H20F2N2/c21-20(22)17-13-5-1-3-7-15(13)19(24-11-9-23-10-12-24)16-8-4-2-6-14(16)18(17)20/h1-8,17-19,23H,9-12H2/t17-,18+,19?
• Isomeric SMILES: C1CN(CCN1)C2C3=CC=CC=C3[C@H]4[C@H](C4(F)F)C5=CC=CC=C25
• Alternate CAS: 167354-42-9,167155-78-4
• PubChem CID: 9799091

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Dibenzocycloheptenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Dibenzocycloheptenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzocycloheptenes
• Alternative Parents: N-alkylpiperazines Aralkylamines Trialkylamines Dialkylamines Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzocycloheptene - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Secondary aliphatic amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Alkyl halide - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl fluoride - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzocycloheptenes. These are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.
• 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: 326.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 326.159 Da
• Monoisotopic Mass: 326.159 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 444.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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