(2,3-Difluorophenyl)(pyrrolidin-1-yl)methanone - ≥98% , CAS No.385380-62-1

CAS: 385380-62-1 Cat. No.: D1240677 Molecular Weight: 211.21

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCN(C1)C(=O)C2=C(C(=CC=C2)F)F
• IUPAC Name: (2,3-difluorophenyl)-pyrrolidin-1-ylmethanone
• InChIKey: HIMBTZNXIVPALB-UHFFFAOYSA-N
• INCHI: 1S/C11H11F2NO/c12-9-5-3-4-8(10(9)13)11(15)14-6-1-2-7-14/h3-5H,1-2,6-7H2
• Molecular Weight: 211.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives Benzamides N-acylpyrrolidines Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Benzoyl - N-acylpyrrolidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene 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: 211.210 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 211.081 Da
• Monoisotopic Mass: 211.081 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 241.000
• 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