N-(3-hydroxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide , CAS No.330990-97-1

CAS: 330990-97-1 Cat. No.: N975631 Molecular Weight: 290.240

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)NC(=O)C(=O)NCCCO)C(F)(F)F
• IUPAC Name: N-(3-hydroxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
• InChIKey: GXJODCINZUKMBV-UHFFFAOYSA-N
• INCHI: 1S/C12H13F3N2O3/c13-12(14,15)8-3-1-4-9(7-8)17-11(20)10(19)16-5-2-6-18/h1,3-4,7,18H,2,5-6H2,(H,16,19)(H,17,20)
• Molecular Weight: 290.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Trifluoromethylbenzenes Anilides N-arylamides Secondary carboxylic acid amides Alkanolamines Primary alcohols Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid amide - Trifluoromethylbenzene - Anilide - N-arylamide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Alkanolamine - Alcohol - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 290.240 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 290.088 Da
• Monoisotopic Mass: 290.088 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 347.000
• 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