2,2,3,3,4,4,5,5-octafluoro-1-[4-(2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]pentan-1-one

C14H10F16N2O2 — CID 5071269

IUPAC2,2,3,3,4,4,5,5-octafluoro-1-[4-(2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]pentan-1-one
SMILESO=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H10F16N2O2/c15-5(16)9(19,20)13(27,28)11(23,24)7(33)31-1-2-32(4-3-31)8(34)12(25,26)14(29,30)10(21,22)6(17)18/h5-6H,1-4H2
InChIKeyUFKRQZWHMZERNT-UHFFFAOYSA-N
MW542.21 g/mol
LogP4.00
Rot. Bonds8

About 2,2,3,3,4,4,5,5-octafluoro-1-[4-(2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]pentan-1-one

2,2,3,3,4,4,5,5-octafluoro-1-[4-(2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]pentan-1-one (PubChem CID 5071269) has the molecular formula C14H10F16N2O2 and a molecular weight of 542.21 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoro-1-[4-(2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoro-1-[4-(2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]pentan-1-one
PubChem CID5071269
Molecular FormulaC14H10F16N2O2
Molecular Weight542.21 g/mol
Exact Mass542.05
IUPAC Name2,2,3,3,4,4,5,5-octafluoro-1-[4-(2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]pentan-1-one
SMILESO=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H10F16N2O2/c15-5(16)9(19,20)13(27,28)11(23,24)7(33)31-1-2-32(4-3-31)8(34)12(25,26)14(29,30)10(21,22)6(17)18/h5-6H,1-4H2
InChIKeyUFKRQZWHMZERNT-UHFFFAOYSA-N
XLogP4.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.21
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoro-1-[4-(2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoro-1-[4-(2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]pentan-1-one (CID 5071269) is 2,2,3,3,4,4,5,5-octafluoro-1-[4-(2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoro-1-[4-(2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoro-1-[4-(2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]pentan-1-one is O=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoro-1-[4-(2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]pentan-1-one?
The InChIKey is UFKRQZWHMZERNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F16N2O2/c15-5(16)9(19,20)13(27,28)11(23,24)7(33)31-1-2-32(4-3-31)8(34)12(25,26)14(29,30)10(21,22)6(17)18/h5-6H,1-4H2.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoro-1-[4-(2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]pentan-1-one?
2,2,3,3,4,4,5,5-octafluoro-1-[4-(2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]pentan-1-one has a molecular weight of 542.21 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoro-1-[4-(2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 5071269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).