N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-3-(trifluoromethyl)benzamide - ≥90% , CAS No.306979-35-1

CAS: 306979-35-1 Cat. No.: N940514 Molecular Weight: 369.300

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1CC2=CN=C(N=C2C3=CC=CC=C31)NC(=O)C4=CC(=CC=C4)C(F)(F)F
• IUPAC Name: N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-3-(trifluoromethyl)benzamide
• InChIKey: CVEXTEYGVWGKFR-UHFFFAOYSA-N
• INCHI: 1S/C20H14F3N3O/c21-20(22,23)15-6-3-5-13(10-15)18(27)26-19-24-11-14-9-8-12-4-1-2-7-16(12)17(14)25-19/h1-7,10-11H,8-9H2,(H,24,25,26,27)
• Molecular Weight: 369.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Trifluoromethylbenzenes Naphthalenes Benzamides Benzoyl derivatives Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Naphthalene - Quinazoline - Benzamide - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine 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: 369.300 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 369.109 Da
• Monoisotopic Mass: 369.109 Da
• Topological Polar Surface Area: 54.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 541.000
• 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