(3,5-Difluoro-4-(morpholin-4-yl)phenyl)methanamine , CAS No.581813-07-2

CAS: 581813-07-2 Cat. No.: D1275141 Molecular Weight: 228.24 EC Number: 971-366-5

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=C(C=C(C=C2F)CN)F
• IUPAC Name: (3,5-difluoro-4-morpholin-4-ylphenyl)methanamine
• InChIKey: XZVHIFLULLZICN-UHFFFAOYSA-N
• INCHI: 1S/C11H14F2N2O/c12-9-5-8(7-14)6-10(13)11(9)15-1-3-16-4-2-15/h5-6H,1-4,7,14H2
• Molecular Weight: 228.24

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: Phenylmethylamines Dialkylarylamines Benzylamines Aniline and substituted anilines Fluorobenzenes Aralkylamines Aryl fluorides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organofluorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Benzylamine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phenylmethylamine - Fluorobenzene - Aralkylamine - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Oxacycle - Dialkyl ether - Ether - Azacycle - Primary aliphatic amine - Primary amine - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organohalogen compound - Organofluoride - 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: 228.240 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 228.107 Da
• Monoisotopic Mass: 228.107 Da
• Topological Polar Surface Area: 38.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 212.000
• 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