3-Morpholin-4-yl-5-trifluoromethyl-benzoic acid , CAS No.250682-08-7

CAS: 250682-08-7 Cat. No.: M1048918 Molecular Weight: 275.23 PubChem CID: 22057941

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CC(=CC(=C2)C(F)(F)F)C(=O)O
• IUPAC Name: 3-morpholin-4-yl-5-(trifluoromethyl)benzoic acid
• InChIKey: OWTBZZMSUFMFBN-UHFFFAOYSA-N
• INCHI: 1S/C12H12F3NO3/c13-12(14,15)9-5-8(11(17)18)6-10(7-9)16-1-3-19-4-2-16/h5-7H,1-4H2,(H,17,18)
• Isomeric SMILES: C1COCCN1C2=CC(=CC(=C2)C(F)(F)F)C(=O)O
• PubChem CID: 22057941
• Molecular Weight: 275.23

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 Aminobenzoic acids Benzoic acids Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Amino acids Oxacyclic compounds Dialkyl ethers Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Trifluoromethylbenzene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Tertiary amine - Amino acid or derivatives - Amino acid - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Dialkyl ether - Carboxylic acid - Alkyl halide - Organohalogen compound - Alkyl fluoride - Organofluoride - Organic oxide - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Hydrocarbon derivative - 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: 275.220 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 275.077 Da
• Monoisotopic Mass: 275.077 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 329.000
• 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