[3-oxo-4-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate

C8H6F6N2O5 — CID 139904190

IUPAC[3-oxo-4-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C1C(OC(=O)C(F)(F)F)NCCN1OC(=O)C(F)(F)F
InChIInChI=1S/C8H6F6N2O5/c9-7(10,11)5(18)20-3-4(17)16(2-1-15-3)21-6(19)8(12,13)14/h3,15H,1-2H2
InChIKeyYMJMEDBVVJPBQR-UHFFFAOYSA-N
MW324.13 g/mol
LogP-0.13
Rot. Bonds2

About [3-oxo-4-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate

[3-oxo-4-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 139904190) has the molecular formula C8H6F6N2O5 and a molecular weight of 324.13 g/mol. Its IUPAC name is [3-oxo-4-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-oxo-4-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID139904190
Molecular FormulaC8H6F6N2O5
Molecular Weight324.13 g/mol
Exact Mass324.02
IUPAC Name[3-oxo-4-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C1C(OC(=O)C(F)(F)F)NCCN1OC(=O)C(F)(F)F
InChIInChI=1S/C8H6F6N2O5/c9-7(10,11)5(18)20-3-4(17)16(2-1-15-3)21-6(19)8(12,13)14/h3,15H,1-2H2
InChIKeyYMJMEDBVVJPBQR-UHFFFAOYSA-N
XLogP-0.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-4-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-oxo-4-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate (CID 139904190) is [3-oxo-4-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-oxo-4-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-oxo-4-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate is O=C1C(OC(=O)C(F)(F)F)NCCN1OC(=O)C(F)(F)F.
What is the InChIKey of [3-oxo-4-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is YMJMEDBVVJPBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6N2O5/c9-7(10,11)5(18)20-3-4(17)16(2-1-15-3)21-6(19)8(12,13)14/h3,15H,1-2H2.
What are the key properties of [3-oxo-4-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate?
[3-oxo-4-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 324.13 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-4-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139904190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).