3,4-Difluoro-3'-pyrrolidinomethyl benzophenone - ≥95% , CAS No.898770-88-2

CAS: 898770-88-2 Cat. No.: D1284798 Molecular Weight: 301.337 PubChem CID: 24724826

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCN(C1)CC2=CC(=CC=C2)C(=O)C3=CC(=C(C=C3)F)F
• IUPAC Name: (3,4-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
• InChIKey: VUJFQCQPVIYONV-UHFFFAOYSA-N
• INCHI: 1S/C18H17F2NO/c19-16-7-6-15(11-17(16)20)18(22)14-5-3-4-13(10-14)12-21-8-1-2-9-21/h3-7,10-11H,1-2,8-9,12H2
• Isomeric SMILES: C1CCN(C1)CC2=CC(=CC=C2)C(=O)C3=CC(=C(C=C3)F)F
• PubChem CID: 24724826
• Molecular Weight: 301.337

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoyl - Benzylamine - Phenylmethylamine - Aryl ketone - Aralkylamine - Fluorobenzene - Halobenzene - Aryl halide - N-alkylpyrrolidine - Aryl fluoride - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Ketone - Organoheterocyclic compound - Azacycle - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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: 383.000
• 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