Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazanaphthalenes
Subclass	Benzodiazines
Intermediate Tree Nodes	Quinazolines
Direct Parent	Quinazolinamines
Alternative Parents	Trifluoromethylbenzenes Aniline and substituted anilines Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Quinazolinamine - Trifluoromethylbenzene - Aniline or substituted anilines - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Secondary amine - Azacycle - Amine - Organopnictogen compound - Alkyl halide - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
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

3D Structure

Associated Targets(Human)

ABCG2 Tchem ATP-binding cassette sub-family G member 2 (1 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	289.250 g/mol
XLogP3	4.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	289.083 Da
Monoisotopic Mass	289.083 Da
Topological Polar Surface Area	37.800 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	348.000
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

Solution Calculators

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Reviews

Canonical Smiles	C1=CC=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C(F)(F)F
IUPAC Name	N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
InChIKey	VCOMYMMMFREKQC-UHFFFAOYSA-N
INCHI	1S/C15H10F3N3/c16-15(17,18)10-4-3-5-11(8-10)21-14-12-6-1-2-7-13(12)19-9-20-14/h1-9H,(H,19,20,21)
Isomeric SMILES	C1=CC=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C(F)(F)F
Molecular Weight	289.25
Reaxy-Rn	679813
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=679813&ln=

N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine , CAS No.47155-57-7

Specifications