7-(Trifluoromethyl)isatin - CAS 391-12-8

Catalog:	BB023842
Product Name:	7-(Trifluoromethyl)isatin
CAS:	391-12-8
Synonyms:	7-(trifluoromethyl)-1H-indole-2,3-dione; 7-(trifluoromethyl)-1H-indole-2,3-dione

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Computed Properties

IUPAC Name:	7-(trifluoromethyl)-1H-indole-2,3-dione
Description:	An indole derivative as inhibitor of COX-1, COX-2, and β-catenin. Useful in the treatment of diseases such as: lung cancer, diabetes and Alzheimer's disease.
Molecular Weight:	215.13
Molecular Formula:	C9H4F3NO2
Canonical SMILES:	C1=CC2=C(C(=C1)C(F)(F)F)NC(=O)C2=O
InChI:	InChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)
InChI Key:	MXLDJTXXAYVWDF-UHFFFAOYSA-N
Density:	1.525 g/cm³
LogP:	1.97820

Publication Number	Title	Priority Date
KR-102300565-B1	Polymer membrane containing composite nanoparticles capped with the indole compound and a method of manufacturing the same	20200227
KR-20210109189-A	Polymer membrane containing composite nanoparticles capped with the indole compound and a method of manufacturing the same	20200227
US-2021236687-A1	Cannabinoid-based oral hemostatic compositions	20200131
US-2021137833-A1	Dental topical anesthetic gel	20191108
WO-2021005268-A1	Piezo agonists for preventing or reverting abnormal amyloid deposition	20190708

PMID	Publication Date	Title	Journal
17378546	20070419	Selective inhibition of carboxylesterases by isatins, indole-2,3-diones	Journal of medicinal chemistry
16763316	20060601	Hydrogen-bonded chains of rings linked by iodo-carbonyl interactions in 5-iodoisatin and hydrogen-bonded sheets in 7-trifluoromethylisatin	Acta crystallographica. Section C, Crystal structure communications

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	313
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	215.01941286
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	215.01941286
Rotatable Bond Count:	0
Topological Polar Surface Area:	46.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6