2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)piperazin-1-yl]nonan-1-one

C22H8F34N2O2 — CID 3397677

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)piperazin-1-yl]nonan-1-one
SMILESO=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H8F34N2O2/c23-7(24,9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)53)5(59)57-1-2-58(4-3-57)6(60)8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(54,55)56/h1-4H2
InChIKeyAJZHJUNXSXDPBE-UHFFFAOYSA-N
MW978.25 g/mol
LogP9.68
Rot. Bonds14

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)piperazin-1-yl]nonan-1-one

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)piperazin-1-yl]nonan-1-one (PubChem CID 3397677) has the molecular formula C22H8F34N2O2 and a molecular weight of 978.25 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)piperazin-1-yl]nonan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)piperazin-1-yl]nonan-1-one
PubChem CID3397677
Molecular FormulaC22H8F34N2O2
Molecular Weight978.25 g/mol
Exact Mass978.00
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)piperazin-1-yl]nonan-1-one
SMILESO=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H8F34N2O2/c23-7(24,9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)53)5(59)57-1-2-58(4-3-57)6(60)8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(54,55)56/h1-4H2
InChIKeyAJZHJUNXSXDPBE-UHFFFAOYSA-N
XLogP9.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.25
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)piperazin-1-yl]nonan-1-one with MolForge

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-1-piperidin-1-yloctan-1-one
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1,4-Bis(1-oxododecyl)piperazine
CID 81108
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one
CID 5210023
1,1-Dimethyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-trideca-fluoroenanthyl)piperazinium iodide
CID 129761752
N,N'-dioctanoylpiperazine
CID 3094208
N,N'-didecanoylpiperazine
CID 4623369
N,N,N',N'-tetraethyl-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanediamide
CID 19876442
2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluoro-N-methyl-N-(2-morpholin-4-ylethyl)nonanamide
CID 58855388
2,2,3,3,4,4,5,5,7,7,8,8,9,9-tetradecafluoro-N-methyl-N-(2-morpholin-4-ylethyl)nonanamide
CID 58855509
2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-methyl-N-(2-morpholin-4-ylethyl)decanamide
CID 58855517
N,N,N',N'-tetraethyl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorododecanediamide
CID 88608621
2,2,4,4,5,5,8,8,9,9,9-undecafluoro-N-methyl-N-(2-morpholin-4-ylethyl)nonanamide
CID 89623715

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)piperazin-1-yl]nonan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)piperazin-1-yl]nonan-1-one (CID 3397677) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)piperazin-1-yl]nonan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)piperazin-1-yl]nonan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)piperazin-1-yl]nonan-1-one is O=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)piperazin-1-yl]nonan-1-one?
The InChIKey is AJZHJUNXSXDPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8F34N2O2/c23-7(24,9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)53)5(59)57-1-2-58(4-3-57)6(60)8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(54,55)56/h1-4H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)piperazin-1-yl]nonan-1-one?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)piperazin-1-yl]nonan-1-one has a molecular weight of 978.25 g/mol, XLogP of 9.68, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)piperazin-1-yl]nonan-1-one is sourced from PubChem (CID 3397677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).