(4-Amino-2-trifluoromethylphenyl)morpholin-4-yl-methanone , CAS No.919278-28-7

CAS: 919278-28-7 Cat. No.: A1227957 Molecular Weight: 274.24

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)C2=C(C=C(C=C2)N)C(F)(F)F
• IUPAC Name: [4-amino-2-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
• InChIKey: VZIJMMOOCLCAMT-UHFFFAOYSA-N
• INCHI: 1S/C12H13F3N2O2/c13-12(14,15)10-7-8(16)1-2-9(10)11(18)17-3-5-19-6-4-17/h1-2,7H,3-6,16H2
• Molecular Weight: 274.24

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: Trifluoromethylbenzenes Benzamides Morpholine carboxylic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Tertiary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzamide - Trifluoromethylbenzene - Benzamide - Morpholine-4-carboxylic acid or derivatives - Benzoyl - Aniline or substituted anilines - Oxazinane - Morpholine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxide - Organohalogen compound - Organopnictogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary amine - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Amine - Hydrocarbon derivative - 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: 274.240 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 274.093 Da
• Monoisotopic Mass: 274.093 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 329.000
• 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