2,2,3,3,4,4,4-heptafluoro-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]butan-1-one

C12H8F14N2O2 — CID 628083

IUPAC2,2,3,3,4,4,4-heptafluoro-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]butan-1-one
SMILESO=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F14N2O2/c13-7(14,9(17,18)11(21,22)23)5(29)27-1-2-28(4-3-27)6(30)8(15,16)10(19,20)12(24,25)26/h1-4H2
InChIKeyPOJOTJRIJQZXPG-UHFFFAOYSA-N
MW478.18 g/mol
LogP3.32
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluoro-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]butan-1-one

2,2,3,3,4,4,4-heptafluoro-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]butan-1-one (PubChem CID 628083) has the molecular formula C12H8F14N2O2 and a molecular weight of 478.18 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]butan-1-one
PubChem CID628083
Molecular FormulaC12H8F14N2O2
Molecular Weight478.18 g/mol
Exact Mass478.04
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]butan-1-one
SMILESO=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F14N2O2/c13-7(14,9(17,18)11(21,22)23)5(29)27-1-2-28(4-3-27)6(30)8(15,16)10(19,20)12(24,25)26/h1-4H2
InChIKeyPOJOTJRIJQZXPG-UHFFFAOYSA-N
XLogP3.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.18
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-Bis(trifluoroacetyl)piperazine
CID 239003
2,2,3,3,4,4,4-Heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one
CID 550259
2,2,3,3,4,4,4-Heptafluoro-1-(piperidin-1-yl)butan-1-one
CID 4362103
2,2,3,3,4,4,4-Heptafluoro-1-(piperazin-1-yl)butan-1-one
CID 21801001
1-[4-(2,2-Difluoroacetyl)piperazin-1-yl]-2,2-difluoroethanone
CID 787902
2,2,3,3,3-Pentafluoro-1-(4-methyl-piperazin-1-yl)-propan-1-one
CID 10105941
2,2,3,3-Tetrafluoro-1-(4-methylpiperazin-1-yl)-3-trifluoromethoxypropan-1-one
CID 550006
1,4-Bis(2,2,3,3,3-pentafluoro-1-oxopropyl)piperazine
CID 621115
2,2,2-Trifluoro-1-[3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethanone
CID 22507587
2,2,2-Trifluoro-1-(4-propylpiperazin-1-yl)ethanone
CID 63237474
2-Methyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
CID 62734854
1,1-Dimethyl-4-(2,2,3,3,4,4,4-heptafluorobutyryl) piperazinium iodide
CID 129761760

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]butan-1-one (CID 628083) is 2,2,3,3,4,4,4-heptafluoro-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]butan-1-one is O=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]butan-1-one?
The InChIKey is POJOTJRIJQZXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F14N2O2/c13-7(14,9(17,18)11(21,22)23)5(29)27-1-2-28(4-3-27)6(30)8(15,16)10(19,20)12(24,25)26/h1-4H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]butan-1-one?
2,2,3,3,4,4,4-heptafluoro-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]butan-1-one has a molecular weight of 478.18 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 628083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).