Trifluoroacetyl Piperazine 2,2,2-Trifluoroacetate - CAS 1252780-72-5

Catalog:	BB057267
Product Name:	Trifluoroacetyl Piperazine 2,2,2-Trifluoroacetate
CAS:	1252780-72-5
Synonyms:	2,2,2-Trifluoro-1-(1-piperazinyl)-ethanone 2,2,2-Trifluoroacetate; 2,2,2-Trifluoro-1-(1-piperazinyl)-ethanone TFA

Technical Data

IUPAC Name:	2,2,2-trifluoroacetic acid2,2,2-trifluoro-1-piperazin-1-ylethanone
Description:	Trifluoroacetyl Piperazine is used to prepare thienopyrimidine-based P2Y12 platelet aggregation inhibitors. It can also be used as a reagent to synthesize orally efficacious tetrahydropyridopyridazinone PARP inhibitors for the treatment of cancer.
Molecular Weight:	279.16
Molecular Formula:	C8H9F6N2O2
Canonical SMILES:	C1CN(CCN1)C(=O)C(F)(F)F.C(=O)(C(F)(F)F)O
InChI:	InChI=1S/C6H9F3N2O.C2HF3O2/c7-6(8,9)5(12)11-3-1-10-2-4-113-2(4,5)1(6)7/h10H,1-4H2(H,6,7)
InChI Key:	NCWXDUUKQILBSA-UHFFFAOYSA-N
References:	Kortum, S., et al. Bioorg. Med. Chem. Lett., 19, 5919 (2009); Zhu, G., et al. Bioorg. Med. Chem., 20, 4635 (2012).

Complexity:	258
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	296.05956116
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	10
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	296.05956116
Rotatable Bond Count:	0
Topological Polar Surface Area:	69.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0