1,6-bis(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5-octafluorohexane-1,6-dione

C18H26F8N4O2 — CID 4607106

IUPAC1,6-bis(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5-octafluorohexane-1,6-dione
SMILESCCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N2CCN(CC)CC2)CC1
InChIInChI=1S/C18H26F8N4O2/c1-3-27-5-9-29(10-6-27)13(31)15(19,20)17(23,24)18(25,26)16(21,22)14(32)30-11-7-28(4-2)8-12-30/h3-12H2,1-2H3
InChIKeyGERVRKJLXUFAIK-UHFFFAOYSA-N
MW482.42 g/mol
LogP1.86
Rot. Bonds7

About 1,6-bis(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5-octafluorohexane-1,6-dione

1,6-bis(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5-octafluorohexane-1,6-dione (PubChem CID 4607106) has the molecular formula C18H26F8N4O2 and a molecular weight of 482.42 g/mol. Its IUPAC name is 1,6-bis(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5-octafluorohexane-1,6-dione.

Molecular Properties

Compound Name1,6-bis(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5-octafluorohexane-1,6-dione
PubChem CID4607106
Molecular FormulaC18H26F8N4O2
Molecular Weight482.42 g/mol
Exact Mass482.19
IUPAC Name1,6-bis(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5-octafluorohexane-1,6-dione
SMILESCCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N2CCN(CC)CC2)CC1
InChIInChI=1S/C18H26F8N4O2/c1-3-27-5-9-29(10-6-27)13(31)15(19,20)17(23,24)18(25,26)16(21,22)14(32)30-11-7-28(4-2)8-12-30/h3-12H2,1-2H3
InChIKeyGERVRKJLXUFAIK-UHFFFAOYSA-N
XLogP1.86
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 51.86
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 1,6-bis(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5-octafluorohexane-1,6-dione?
The IUPAC name of 1,6-bis(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5-octafluorohexane-1,6-dione (CID 4607106) is 1,6-bis(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5-octafluorohexane-1,6-dione.
What is the SMILES notation for 1,6-bis(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5-octafluorohexane-1,6-dione?
The canonical SMILES for 1,6-bis(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5-octafluorohexane-1,6-dione is CCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N2CCN(CC)CC2)CC1.
What is the InChIKey of 1,6-bis(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5-octafluorohexane-1,6-dione?
The InChIKey is GERVRKJLXUFAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F8N4O2/c1-3-27-5-9-29(10-6-27)13(31)15(19,20)17(23,24)18(25,26)16(21,22)14(32)30-11-7-28(4-2)8-12-30/h3-12H2,1-2H3.
What are the key properties of 1,6-bis(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5-octafluorohexane-1,6-dione?
1,6-bis(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5-octafluorohexane-1,6-dione has a molecular weight of 482.42 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5-octafluorohexane-1,6-dione is sourced from PubChem (CID 4607106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).