3,4-Difluoro-4'-pyrrolidinomethyl benzophenone - ≥95% , CAS No.898776-91-5

CAS: 898776-91-5 Cat. No.: D1278148 Peso molecular: 301.337 PubChem CID: 24724371

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CCN(C1)CC2=CC=C(C=C2)C(=O)C3=CC(=C(C=C3)F)F
• IUPAC Name: (3,4-difluorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
• InChIKey: AMAQRLIZIIEDHT-UHFFFAOYSA-N
• INCHI: 1S/C18H17F2NO/c19-16-8-7-15(11-17(16)20)18(22)14-5-3-13(4-6-14)12-21-9-1-2-10-21/h3-8,11H,1-2,9-10,12H2
• Isómeros SMILES: C1CCN(C1)CC2=CC=C(C=C2)C(=O)C3=CC(=C(C=C3)F)F
• PubChem CID: 24724371
• Peso molecular: 301.337

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Phenylmethylamines Benzylamines Benzoyl derivatives Fluorobenzenes Aralkylamines N-alkylpyrrolidines Aryl fluorides Trialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Phenylmethylamine - Aryl ketone - Benzylamine - Benzoyl - Halobenzene - Aralkylamine - Fluorobenzene - Aryl fluoride - N-alkylpyrrolidine - Aryl halide - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Ketone - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to 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

Propiedades químicas y físicas

• Peso molecular: 301.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 301.128 Da
• Monoisotopic Mass: 301.128 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 375.000
• 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