n-[9-(2-Hydroxyethyl)-9h-carbazol-3-yl]-2-(trifluoromethyl)benzamide , CAS No.1195786-61-8

CAS: 1195786-61-8 Cat. No.: N953664 Molecular Weight: 398.38 PubChem CID: 44469536

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C3=C(N2CCO)C=CC(=C3)NC(=O)C4=CC=CC=C4C(F)(F)F
• IUPAC Name: N-[9-(2-hydroxyethyl)carbazol-3-yl]-2-(trifluoromethyl)benzamide
• InChIKey: RXVOFPXZHVKZIL-UHFFFAOYSA-N
• INCHI: 1S/C22H17F3N2O2/c23-22(24,25)18-7-3-1-6-16(18)21(29)26-14-9-10-20-17(13-14)15-5-2-4-8-19(15)27(20)11-12-28/h1-10,13,28H,11-12H2,(H,26,29)
• Isomeric SMILES: C1=CC=C2C(=C1)C3=C(N2CCO)C=CC(=C3)NC(=O)C4=CC=CC=C4C(F)(F)F
• PubChem CID: 44469536
• Molecular Weight: 398.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: Trifluoromethylbenzenes N-alkylindoles Indoles Benzamides Benzoyl derivatives Substituted pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Alkanolamines Primary alcohols Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - Trifluoromethylbenzene - N-alkylindole - Benzamide - Benzoic acid or derivatives - Indole - Benzoyl - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Secondary carboxylic acid amide - Carboxamide group - Alkanolamine - Azacycle - Carboxylic acid derivative - Organooxygen compound - Alkyl fluoride - Primary alcohol - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side 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: 398.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 398.124 Da
• Monoisotopic Mass: 398.124 Da
• Topological Polar Surface Area: 54.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 585.000
• 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