4-Amino-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one - ≥95% , CAS No.1275836-83-3

CAS: 1275836-83-3 Cat. No.: A943436 Molecular Weight: 258.240

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(CN(C1=O)CC2=CC=CC=C2C(F)(F)F)N
• IUPAC Name: 4-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
• InChIKey: XZJLAMVKYUITNU-UHFFFAOYSA-N
• INCHI: 1S/C12H13F3N2O/c13-12(14,15)10-4-2-1-3-8(10)6-17-7-9(16)5-11(17)18/h1-4,9H,5-7,16H2
• Molecular Weight: 258.240

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 Beta amino acids and derivatives

• 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Trifluoromethylbenzenes Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Tertiary amines Lactams Azacyclic compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Beta amino acid or derivatives - Trifluoromethylbenzene - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - N-alkylpyrrolidine - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Tertiary amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Alkyl halide - Alkyl fluoride - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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: 258.240 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 258.098 Da
• Monoisotopic Mass: 258.098 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 319.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1