2,2,3,3,4,4,5,5-octafluoro-1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione

C16H22F8N4O2 — CID 4692347

IUPAC2,2,3,3,4,4,5,5-octafluoro-1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione
SMILESCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C16H22F8N4O2/c1-25-3-7-27(8-4-25)11(29)13(17,18)15(21,22)16(23,24)14(19,20)12(30)28-9-5-26(2)6-10-28/h3-10H2,1-2H3
InChIKeyJXSVEXPYIFIJMS-UHFFFAOYSA-N
MW454.36 g/mol
LogP1.08
Rot. Bonds5

About 2,2,3,3,4,4,5,5-octafluoro-1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione

2,2,3,3,4,4,5,5-octafluoro-1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione (PubChem CID 4692347) has the molecular formula C16H22F8N4O2 and a molecular weight of 454.36 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoro-1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoro-1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione
PubChem CID4692347
Molecular FormulaC16H22F8N4O2
Molecular Weight454.36 g/mol
Exact Mass454.16
IUPAC Name2,2,3,3,4,4,5,5-octafluoro-1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione
SMILESCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C16H22F8N4O2/c1-25-3-7-27(8-4-25)11(29)13(17,18)15(21,22)16(23,24)14(19,20)12(30)28-9-5-26(2)6-10-28/h3-10H2,1-2H3
InChIKeyJXSVEXPYIFIJMS-UHFFFAOYSA-N
XLogP1.08
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,2,3,3,4,4,5,5-octafluoro-1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoro-1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione (CID 4692347) is 2,2,3,3,4,4,5,5-octafluoro-1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoro-1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoro-1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione is CN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N2CCN(C)CC2)CC1.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoro-1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione?
The InChIKey is JXSVEXPYIFIJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F8N4O2/c1-25-3-7-27(8-4-25)11(29)13(17,18)15(21,22)16(23,24)14(19,20)12(30)28-9-5-26(2)6-10-28/h3-10H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoro-1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione?
2,2,3,3,4,4,5,5-octafluoro-1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione has a molecular weight of 454.36 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoro-1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione is sourced from PubChem (CID 4692347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).