1-(2-Amino-5-chloro-3-hydroxyphenyl)-2,2,2-trifluoroethanone - CAS 205756-23-6

Catalog:	BB075274
Product Name:	1-(2-Amino-5-chloro-3-hydroxyphenyl)-2,2,2-trifluoroethanone
CAS:	205756-23-6
Synonyms:	2'-amino-5'-chloro-3'-hydroxy-2,2,2-trifluoroacetophenone; 1-(2-amino-5-chloro-3-hydroxyphenyl)-2,2,2-trifluoroethanone; 1-(2-Amino-5-chloro-3-hydroxyphenyl)-2,2,2-trifluoroethan-1-one

Technical Data

IUPAC Name:	1-(2-amino-5-chloro-3-hydroxyphenyl)-2,2,2-trifluoroethanone
Description:	1-(2-Amino-5-chloro-3-hydroxyphenyl)-2,2,2-trifluoroethanone is an intermediate in the synthesis of 6-Chloro-4-[3-cyclopropyl-1-hydroxy-1-(trifluoromethyl)-2-propyn-1-yl]-2(3H)-benzoxazolone (C365790), a impurity of Efavirenz (E425000) which is a nonnucleoside HIV-1 reverse transcriptase inhibitor.
Molecular Weight:	239.58
Molecular Formula:	C8H5ClF3NO2
Canonical SMILES:	C1=C(C=C(C(=C1C(=O)C(F)(F)F)N)O)Cl
InChI:	InChI=1S/C8H5ClF3NO2/c9-3-1-4(6(13)5(14)2-3)7(15)8(10,11)12/h1-2,14H,13H2
InChI Key:	NIMODAYEENLXOS-UHFFFAOYSA-N
Solubility:	Chloroform
Appearance:	Yellow Solid
References:	Young, S.D., et al. Antimicrob. Ag. Chemother., 39, 2602 (1995).

Complexity:	259
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	238.9960906
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	238.9960906
Rotatable Bond Count:	1
Topological Polar Surface Area:	63.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9