1-(2,5-Dimethylphenyl)-4,4,4-trifluoro-1,3-butanedione - CAS 94856-19-6

Catalog:	BB066354
Product Name:	1-(2,5-Dimethylphenyl)-4,4,4-trifluoro-1,3-butanedione
CAS:	94856-19-6
Synonyms:	1-(2,5-Dimethylphenyl)-4,4,4-trifluorobutane-1,3-dione

Technical Data

IUPAC Name:	1-(2,5-dimethylphenyl)-4,4,4-trifluorobutane-1,3-dione
Description:	1-(2,5-Dimethylphenyl)-4,4,4-trifluoro-1,3-butanedione is an intermediate in the synthesis of 2,5-Dimethyl Celecoxib (D470890), which is a non-cyclooxygenase-2 inhibitor analog of Celecoxib (C251000). The celecoxib analog, 2,5-di-Me celecoxib (DMC), lacks COX-2 inhibitory activity but exhibits cytotoxic properties comparable to the COX-2 inhibitor Celecoxib.
Molecular Weight:	244.21
Molecular Formula:	C12H11F3O2
Canonical SMILES:	CC1=CC(=C(C=C1)C)C(=O)CC(=O)C(F)(F)F
InChI:	InChI=1S/C12H11F3O2/c1-7-3-4-8(2)9(5-7)10(16)6-11(17)12(13,14)15/h3-5H,6H2,1-2H3
InChI Key:	AGEXHYOSWDVZCS-UHFFFAOYSA-N
References:	Deckmann, K. et al. Biochem. Pharmacol., 80, 1365 (2010); Virrey, J.J. et al. Mol. Cancer. Therap., 9, 631 (2010); Chen, S. et al. Leukemia Res., 34, 250 (2010).

Complexity:	309
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	244.07111408
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	244.07111408
Rotatable Bond Count:	3
Topological Polar Surface Area:	34.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3