(4S)-4-benzyl-3-(5,5,5-trifluoropentanoyl)-1,3-oxazolidin-2-one - ≥97% , CAS No.1401065-46-0

CAS: 1401065-46-0 Cat. No.: S1289336 PubChem CID: 68314831

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(N(C(=O)O1)C(=O)CCCC(F)(F)F)CC2=CC=CC=C2
• IUPAC Name: (4S)-4-benzyl-3-(5,5,5-trifluoropentanoyl)-1,3-oxazolidin-2-one
• InChIKey: QSGUHOHVMQJOMR-LBPRGKRZSA-N
• INCHI: 1S/C15H16F3NO3/c16-15(17,18)8-4-7-13(20)19-12(10-22-14(19)21)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m0/s1
• Isomeric SMILES: C1[C@@H](N(C(=O)O1)C(=O)CCCC(F)(F)F)CC2=CC=CC=C2
• PubChem CID: 68314831

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Oxazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Oxazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazolidinones
• Alternative Parents: Benzene and substituted derivatives Dicarboximides Carbamate esters Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenoid - Oxazolidinone - Monocyclic benzene moiety - Carbamic acid ester - Dicarboximide - Carbonic acid derivative - Oxacycle - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxazolidinones. These are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group.
• 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: 315.290 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 315.108 Da
• Monoisotopic Mass: 315.108 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 405.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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