2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)piperazin-1-yl]pentan-1-one

C14H8F18N2O2 — CID 5071268

IUPAC2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)piperazin-1-yl]pentan-1-one
SMILESO=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8F18N2O2/c15-7(16,9(19,20)11(23,24)13(27,28)29)5(35)33-1-2-34(4-3-33)6(36)8(17,18)10(21,22)12(25,26)14(30,31)32/h1-4H2
InChIKeySUXPXRRCOYYVKW-UHFFFAOYSA-N
MW578.19 g/mol
LogP4.59
Rot. Bonds6

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

2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)piperazin-1-yl]pentan-1-one (PubChem CID 5071268) has the molecular formula C14H8F18N2O2 and a molecular weight of 578.19 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)piperazin-1-yl]pentan-1-one
PubChem CID5071268
Molecular FormulaC14H8F18N2O2
Molecular Weight578.19 g/mol
Exact Mass578.03
IUPAC Name2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)piperazin-1-yl]pentan-1-one
SMILESO=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8F18N2O2/c15-7(16,9(19,20)11(23,24)13(27,28)29)5(35)33-1-2-34(4-3-33)6(36)8(17,18)10(21,22)12(25,26)14(30,31)32/h1-4H2
InChIKeySUXPXRRCOYYVKW-UHFFFAOYSA-N
XLogP4.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.19
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)piperazin-1-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)piperazin-1-yl]pentan-1-one (CID 5071268) is 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)piperazin-1-yl]pentan-1-one is O=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)piperazin-1-yl]pentan-1-one?
The InChIKey is SUXPXRRCOYYVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F18N2O2/c15-7(16,9(19,20)11(23,24)13(27,28)29)5(35)33-1-2-34(4-3-33)6(36)8(17,18)10(21,22)12(25,26)14(30,31)32/h1-4H2.
What are the key properties of 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)piperazin-1-yl]pentan-1-one?
2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)piperazin-1-yl]pentan-1-one has a molecular weight of 578.19 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 5071268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).