2-(3-Fluorophenyl)-2-(morpholin-4-yl)ethan-1-amine - ≥95% , CAS No.933739-52-7

CAS: 933739-52-7 Cat. No.: F1016978 EC Number: 156-691-5 PubChem CID: 16782295

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1C(CN)C2=CC(=CC=C2)F
• IUPAC Name: 2-(3-fluorophenyl)-2-morpholin-4-ylethanamine
• InChIKey: HQHPLUZEYNYOLB-UHFFFAOYSA-N
• INCHI: 1S/C12H17FN2O/c13-11-3-1-2-10(8-11)12(9-14)15-4-6-16-7-5-15/h1-3,8,12H,4-7,9,14H2
• Isomeric SMILES: C1COCCN1C(CN)C2=CC(=CC=C2)F
• Alternate CAS: 933739-52-7
• PubChem CID: 16782295

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aralkylamines Morpholines Trialkylamines Vinyl fluorides Oxacyclic compounds Fluoroalkenes Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organofluorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - Fluorobenzene - Oxazinane - Morpholine - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Fluoroalkene - Haloalkene - Organoheterocyclic compound - Vinyl halide - Vinyl fluoride - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to 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: 224.270 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 224.132 Da
• Monoisotopic Mass: 224.132 Da
• Topological Polar Surface Area: 38.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 209.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1