1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]pentan-1-one

C13H17F9N2O3S — CID 142750182

IUPAC1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C13H17F9N2O3S/c1-2-3-4-9(25)23-5-7-24(8-6-23)28(26,27)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-8H2,1H3
InChIKeyUTECZJQFQZOEJU-UHFFFAOYSA-N
MW452.34 g/mol
LogP3.08
Rot. Bonds7

About 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]pentan-1-one

1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]pentan-1-one (PubChem CID 142750182) has the molecular formula C13H17F9N2O3S and a molecular weight of 452.34 g/mol. Its IUPAC name is 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]pentan-1-one
PubChem CID142750182
Molecular FormulaC13H17F9N2O3S
Molecular Weight452.34 g/mol
Exact Mass452.08
IUPAC Name1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C13H17F9N2O3S/c1-2-3-4-9(25)23-5-7-24(8-6-23)28(26,27)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-8H2,1H3
InChIKeyUTECZJQFQZOEJU-UHFFFAOYSA-N
XLogP3.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]pentan-1-one (CID 142750182) is 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]pentan-1-one is CCCCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]pentan-1-one?
The InChIKey is UTECZJQFQZOEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F9N2O3S/c1-2-3-4-9(25)23-5-7-24(8-6-23)28(26,27)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-8H2,1H3.
What are the key properties of 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]pentan-1-one?
1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]pentan-1-one has a molecular weight of 452.34 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 142750182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).