1-(1,3-Benzodioxol-5-YL)-3-(4-fluoroanilino)-1-propanone - ≥95% , CAS No.477320-48-2

CAS: 477320-48-2 Cat. No.: B994520 Molecular Weight: 287.29 EC Number: 646-572-0 PubChem CID: 3712785

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)C(=O)CCNC3=CC=C(C=C3)F
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)propan-1-one
• InChIKey: LMFTWEOATGQZSI-UHFFFAOYSA-N
• INCHI: 1S/C16H14FNO3/c17-12-2-4-13(5-3-12)18-8-7-14(19)11-1-6-15-16(9-11)21-10-20-15/h1-6,9,18H,7-8,10H2
• Isomeric SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)CCNC3=CC=C(C=C3)F
• PubChem CID: 3712785
• Molecular Weight: 287.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Phenylalkylamines Aryl alkyl ketones Aniline and substituted anilines Secondary alkylarylamines Fluorobenzenes Beta-amino ketones Aryl fluorides Oxacyclic compounds Acetals Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Aryl ketone - Aryl alkyl ketone - Aniline or substituted anilines - Phenylalkylamine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Beta-aminoketone - Benzenoid - Ketone - Oxacycle - Secondary amine - Acetal - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 287.280 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 287.096 Da
• Monoisotopic Mass: 287.096 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 357.000
• 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