4-(3-(4-Bromo-2-fluorophenoxy)propyl)morpholine , CAS No.944279-31-6

CAS: 944279-31-6 Cat. No.: B1021555 Molecular Weight: 318.180

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1CCCOC2=C(C=C(C=C2)Br)F
• IUPAC Name: 4-[3-(4-bromo-2-fluorophenoxy)propyl]morpholine
• InChIKey: VDQPOZJXRSYPAU-UHFFFAOYSA-N
• INCHI: 1S/C13H17BrFNO2/c14-11-2-3-13(12(15)10-11)18-7-1-4-16-5-8-17-9-6-16/h2-3,10H,1,4-9H2
• Molecular Weight: 318.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Fluorobenzenes Bromobenzenes Alkyl aryl ethers Morpholines Aryl fluorides Aryl bromides Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Oxazinane - Morpholine - Tertiary aliphatic amine - Tertiary amine - Ether - Dialkyl ether - Organoheterocyclic compound - Azacycle - Oxacycle - Organobromide - Organohalogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 318.180 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 317.043 Da
• Monoisotopic Mass: 317.043 Da
• Topological Polar Surface Area: 21.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 239.000
• 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