2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxylic Acid , CAS No.811841-78-8

CAS: 811841-78-8 Cat. No.: T1291131 Molecular Weight: 293.26 PubChem CID: 2760730

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1C(NC(S1)C2=CC=C(C=C2)OC(F)(F)F)C(=O)O
• IUPAC Name: 2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
• InChIKey: UZHPOGNUABYTQQ-UHFFFAOYSA-N
• INCHI: 1S/C11H10F3NO3S/c12-11(13,14)18-7-3-1-6(2-4-7)9-15-8(5-19-9)10(16)17/h1-4,8-9,15H,5H2,(H,16,17)
• Isomeric SMILES: C1C(NC(S1)C2=CC=C(C=C2)OC(F)(F)F)C(=O)O
• PubChem CID: 2760730
• Molecular Weight: 293.26

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

• 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: Alpha amino acids and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Thiazolidines Trihalomethanes Amino acids Azacyclic compounds Carboxylic acids Dialkylamines Dialkylthioethers Monocarboxylic acids and derivatives Alkyl fluorides Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Benzenoid - Thiazolidine - Amino acid - Trihalomethane - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Thioether - Dialkylthioether - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Amine - Organic oxide - Halomethane - Organic oxygen compound - Carbonyl group - Alkyl fluoride - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 293.260 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 293.033 Da
• Monoisotopic Mass: 293.033 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 332.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1