(2E)-3-(dimethylamino)-1-(2-fluorophenyl)prop-2-en-1-one - ≥97% , CAS No.138716-19-5

CAS: 138716-19-5 Cat. No.: E990971 Molecular Weight: 193.22 PubChem CID: 1478871

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(C)C=CC(=O)C1=CC=CC=C1F
• IUPAC Name: (E)-3-(dimethylamino)-1-(2-fluorophenyl)prop-2-en-1-one
• InChIKey: CJIYFDMXXQURKM-BQYQJAHWSA-N
• INCHI: 1S/C11H12FNO/c1-13(2)8-7-11(14)9-5-3-4-6-10(9)12/h3-8H,1-2H3/b8-7+
• Isomeric SMILES: CN(C)/C=C/C(=O)C1=CC=CC=C1F
• PubChem CID: 1478871
• Molecular Weight: 193.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Aryl ketones Fluorobenzenes Aryl fluorides Vinylogous halides Vinylogous amides Enones Acryloyl compounds Trialkylamines Enamines Allylamines Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - Aryl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Acryloyl-group - Enone - Vinylogous amide - Vinylogous halide - Alpha,beta-unsaturated ketone - Tertiary aliphatic amine - Tertiary amine - Ketone - Enamine - Allylamine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: 193.220 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 193.09 Da
• Monoisotopic Mass: 193.09 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 225.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1