5-Ethyl-1,3-dihydro-1-(2,3,5,6-tetrafluorophenyl)-2H-indol-2-one - CAS 220991-61-7

Catalog:	BB055962
Product Name:	5-Ethyl-1,3-dihydro-1-(2,3,5,6-tetrafluorophenyl)-2H-indol-2-one
CAS:	220991-61-7
Synonyms:	5-Ethyl-1,3-dihydro-1-(2,3,5,6-tetrafluorophenyl)-2H-indol-2-one; 5-ethyl-1-(2,3,5,6-tetrafluorophenyl)-3H-indol-2-one; 5-Ethyl-1-(2,3,5,6-tetrafluorophenyl)indolin-2-one; N-(2,3,5,6-tetrafluorophenyl)-5-ethyloxindole

Technical Data

IUPAC Name:	5-ethyl-1-(2,3,5,6-tetrafluorophenyl)-3H-indol-2-one
Description:	Intermediate in the preparation of COX-2 cyclooxygenase inhibitors.
Molecular Weight:	309.26
Molecular Formula:	C16H11F4NO
Canonical SMILES:	CCC1=CC2=C(C=C1)N(C(=O)C2)C3=C(C(=CC(=C3F)F)F)F
InChI:	InChI=1S/C16H11F4NO/c1-2-8-3-4-12-9(5-8)6-13(22)21(12)16-14(19)10(17)7-11(18)15(16)20/h3-5,7H,2,6H2,1H3
InChI Key:	DZTYHNMGAJRMOV-UHFFFAOYSA-N
Melting Point:	170-172°C
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	White to Light Beige Solid
Storage:	-20°C, Hygroscopic
References:	Fujimoto, R. A., et al. PCT Int. Appl. (1999), WO 9911605 A1.

Complexity:	420
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	309.07767662
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	309.07767662
Rotatable Bond Count:	2
Topological Polar Surface Area:	20.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7