3-Morpholinomethyl-4'-trifluoromethylbenzophenone , CAS No.898792-01-3

CAS: 898792-01-3 Cat. No.: M947432 Molecular Weight: 349.353 PubChem CID: 24724701

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1CC2=CC(=CC=C2)C(=O)C3=CC=C(C=C3)C(F)(F)F
• IUPAC Name: [3-(morpholin-4-ylmethyl)phenyl]-[4-(trifluoromethyl)phenyl]methanone
• InChIKey: UFNAMLYTSKIUAK-UHFFFAOYSA-N
• INCHI: 1S/C19H18F3NO2/c20-19(21,22)17-6-4-15(5-7-17)18(24)16-3-1-2-14(12-16)13-23-8-10-25-11-9-23/h1-7,12H,8-11,13H2
• Isomeric SMILES: C1COCCN1CC2=CC(=CC=C2)C(=O)C3=CC=C(C=C3)C(F)(F)F
• PubChem CID: 24724701
• Molecular Weight: 349.353

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Trifluoromethylbenzenes Phenylmethylamines Benzoyl derivatives Benzylamines Aralkylamines Morpholines Trialkylamines Oxacyclic compounds Azacyclic compounds Dialkyl ethers Alkyl fluorides Organic oxides Hydrocarbon derivatives Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Trifluoromethylbenzene - Benzoyl - Benzylamine - Aryl ketone - Phenylmethylamine - Aralkylamine - Morpholine - Oxazinane - Ketone - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Amine - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 349.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 349.129 Da
• Monoisotopic Mass: 349.129 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 440.000
• 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