2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorobenzaldehyde , CAS No.679839-17-9

CAS: 679839-17-9 Cat. No.: R1267841 Molecular Weight: 237.28 PubChem CID: 51072019

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1CN(CC(O1)C)C2=C(C=C(C=C2)F)C=O
• IUPAC Name: 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluorobenzaldehyde
• InChIKey: RNUQESWOTDOHNX-AOOOYVTPSA-N
• INCHI: 1S/C13H16FNO2/c1-9-6-15(7-10(2)17-9)13-4-3-12(14)5-11(13)8-16/h3-5,8-10H,6-7H2,1-2H3/t9-,10+
• Isomeric SMILES: C[C@@H]1CN(C[C@@H](O1)C)C2=C(C=C(C=C2)F)C=O
• PubChem CID: 51072019
• Molecular Weight: 237.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Dialkylarylamines Benzoyl derivatives Benzaldehydes Aniline and substituted anilines Fluorobenzenes Aryl fluorides Vinylogous amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Benzaldehyde - Benzoyl - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl-aldehyde - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Benzenoid - Vinylogous amide - Tertiary amine - Oxacycle - Dialkyl ether - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Amine - Organic oxide - Aldehyde - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 237.270 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 237.117 Da
• Monoisotopic Mass: 237.117 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 264.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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