2,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one

C16H8F22N2O2 — CID 3661017

IUPAC2,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one
SMILESO=C(N1CCN(C(=O)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)F
InChIInChI=1S/C16H8F22N2O2/c17-7(18,9(21,22)11(25,26)13(29,30)15(33,34)35)5(41)39-1-2-40(4-3-39)6(42)8(19,20)10(23,24)12(27,28)14(31,32)16(36,37)38/h1-4H2
InChIKeyQZNNDVRBFHRODN-UHFFFAOYSA-N
MW678.21 g/mol
LogP5.86
Rot. Bonds8

About 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one

2,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one (PubChem CID 3661017) has the molecular formula C16H8F22N2O2 and a molecular weight of 678.21 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one
PubChem CID3661017
Molecular FormulaC16H8F22N2O2
Molecular Weight678.21 g/mol
Exact Mass678.02
IUPAC Name2,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one
SMILESO=C(N1CCN(C(=O)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)F
InChIInChI=1S/C16H8F22N2O2/c17-7(18,9(21,22)11(25,26)13(29,30)15(33,34)35)5(41)39-1-2-40(4-3-39)6(42)8(19,20)10(23,24)12(27,28)14(31,32)16(36,37)38/h1-4H2
InChIKeyQZNNDVRBFHRODN-UHFFFAOYSA-N
XLogP5.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.21
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one (CID 3661017) is 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one is O=C(N1CCN(C(=O)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)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one?
The InChIKey is QZNNDVRBFHRODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F22N2O2/c17-7(18,9(21,22)11(25,26)13(29,30)15(33,34)35)5(41)39-1-2-40(4-3-39)6(42)8(19,20)10(23,24)12(27,28)14(31,32)16(36,37)38/h1-4H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one?
2,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one has a molecular weight of 678.21 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 3661017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).