(4-nitrophenyl)[5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepin-1-yl]methanone , CAS No.478249-14-8

CAS: 478249-14-8 Cat. No.: N1241512 Molecular Weight: 313.23

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(C=CC(=N1)C(F)(F)F)C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: (4-nitrophenyl)-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone
• InChIKey: OVKUXLHMMPVGJQ-UHFFFAOYSA-N
• INCHI: 1S/C13H10F3N3O3/c14-13(15,16)11-5-7-18(8-6-17-11)12(20)9-1-3-10(4-2-9)19(21)22/h1-5,7H,6,8H2
• Molecular Weight: 313.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Benzamides Nitroaromatic compounds Benzoyl derivatives 1,4-diazepines Tertiary carboxylic acid amides Ketimines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Para-diazepine - Tertiary carboxylic acid amide - Carboxamide group - Ketimine - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Alkyl halide - Alkyl fluoride - Imine - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 313.230 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 313.067 Da
• Monoisotopic Mass: 313.067 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 503.000
• 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