(3-Amino-4-fluorophenyl)(morpholin-4-yl)methanone - ≥95% , CAS No.959795-65-4

CAS: 959795-65-4 Cat. No.: A1238669 Molecular Weight: 224.23

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)C2=CC(=C(C=C2)F)N
• IUPAC Name: (3-amino-4-fluorophenyl)-morpholin-4-ylmethanone
• InChIKey: AVMNSVOUWXMAHO-UHFFFAOYSA-N
• INCHI: 1S/C11H13FN2O2/c12-9-2-1-8(7-10(9)13)11(15)14-3-5-16-6-4-14/h1-2,7H,3-6,13H2
• Molecular Weight: 224.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: 4-halobenzoic acids and derivatives Morpholine carboxylic acids and derivatives Benzamides Aniline and substituted anilines Benzoyl derivatives Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxides Primary amines Hydrocarbon derivatives Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzamide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzamide - Morpholine-4-carboxylic acid or derivatives - Benzoyl - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Morpholine - Oxazinane - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Organoheterocyclic compound - Azacycle - Ether - Organooxygen compound - Organic nitrogen compound - Primary amine - Amine - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to 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: 224.230 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 224.096 Da
• Monoisotopic Mass: 224.096 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 256.000
• 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