Name: 6-(Trifluoromethyl)quinazolin-4(1H)-one - ≥97% , CAS No.16544-67-5
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Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	Diazanaphthalenes
Subclass	Benzodiazines
Intermediate Tree Nodes	Not available
Direct Parent	Quinazolines
Alternative Parents	Pyrimidones Benzenoids Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Quinazoline - Pyrimidone - Pyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Aromatic heteropolycyclic compound
Descripción	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
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

Estructura 3D

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	214.140 g/mol
XLogP3	1.600
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	214.035 Da
Monoisotopic Mass	214.035 Da
Topological Polar Surface Area	41.500 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	300.000
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

Calculadoras de soluciones

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Reseñas

Sonrisas canónicas	C1=CC2=C(C=C1C(F)(F)F)C(=O)NC=N2
IUPAC Name	6-(trifluoromethyl)-3H-quinazolin-4-one
InChIKey	PTVVXBQQOLLVJP-UHFFFAOYSA-N
INCHI	1S/C9H5F3N2O/c10-9(11,12)5-1-2-7-6(3-5)8(15)14-4-13-7/h1-4H,(H,13,14,15)
Isómeros SMILES	C1=CC2=C(C=C1C(F)(F)F)C(=O)NC=N2
PubChem CID	135745155
Peso molecular	214.14

6-(Trifluoromethyl)quinazolin-4(1H)-one - ≥97% , CAS No.16544-67-5

Specifications