1-(oxolan-3-yl)piperazin-2-one;bis(2,2,2-trifluoroacetic acid)

C12H16F6N2O6 — CID 139022466

IUPAC1-(oxolan-3-yl)piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CNCCN1C1CCOC1
InChIInChI=1S/C8H14N2O2.2C2HF3O2/c11-8-5-9-2-3-10(8)7-1-4-12-6-7;2*3-2(4,5)1(6)7/h7,9H,1-6H2;2*(H,6,7)
InChIKeyRJIROLBMOWVLEJ-UHFFFAOYSA-N
MW398.26 g/mol
LogP0.47
Rot. Bonds1

About 1-(oxolan-3-yl)piperazin-2-one;bis(2,2,2-trifluoroacetic acid)

1-(oxolan-3-yl)piperazin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 139022466) has the molecular formula C12H16F6N2O6 and a molecular weight of 398.26 g/mol. Its IUPAC name is 1-(oxolan-3-yl)piperazin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(oxolan-3-yl)piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID139022466
Molecular FormulaC12H16F6N2O6
Molecular Weight398.26 g/mol
Exact Mass398.09
IUPAC Name1-(oxolan-3-yl)piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CNCCN1C1CCOC1
InChIInChI=1S/C8H14N2O2.2C2HF3O2/c11-8-5-9-2-3-10(8)7-1-4-12-6-7;2*3-2(4,5)1(6)7/h7,9H,1-6H2;2*(H,6,7)
InChIKeyRJIROLBMOWVLEJ-UHFFFAOYSA-N
XLogP0.47
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-yl)piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(oxolan-3-yl)piperazin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 139022466) is 1-(oxolan-3-yl)piperazin-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(oxolan-3-yl)piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(oxolan-3-yl)piperazin-2-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CNCCN1C1CCOC1.
What is the InChIKey of 1-(oxolan-3-yl)piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RJIROLBMOWVLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2.2C2HF3O2/c11-8-5-9-2-3-10(8)7-1-4-12-6-7;2*3-2(4,5)1(6)7/h7,9H,1-6H2;2*(H,6,7).
What are the key properties of 1-(oxolan-3-yl)piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?
1-(oxolan-3-yl)piperazin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 398.26 g/mol, XLogP of 0.47, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-yl)piperazin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 139022466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).