3-Morpholino-5-(trifluoromethyl)aniline - ≥95% , CAS No.641571-02-0

CAS: 641571-02-0 Cat. No.: M1046710 Molecular Weight: 246.23 PubChem CID: 18543201

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CC(=CC(=C2)N)C(F)(F)F
• IUPAC Name: 3-morpholin-4-yl-5-(trifluoromethyl)aniline
• InChIKey: IVQIGNIDIKGVHH-UHFFFAOYSA-N
• INCHI: 1S/C11H13F3N2O/c12-11(13,14)8-5-9(15)7-10(6-8)16-1-3-17-4-2-16/h5-7H,1-4,15H2
• Isomeric SMILES: C1COCCN1C2=CC(=CC(=C2)N)C(F)(F)F
• PubChem CID: 18543201
• Molecular Weight: 246.23

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: Trifluoromethylbenzenes Dialkylarylamines Aniline and substituted anilines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Trifluoromethylbenzene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Primary amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Amine - 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: 246.230 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 246.098 Da
• Monoisotopic Mass: 246.098 Da
• Topological Polar Surface Area: 38.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 254.000
• 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