1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione

C17H24F6N2O2 — CID 5093018

IUPAC1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione
SMILESO=C(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(=O)N1CCCCCC1
InChIInChI=1S/C17H24F6N2O2/c18-15(19,13(26)24-9-5-1-2-6-10-24)17(22,23)16(20,21)14(27)25-11-7-3-4-8-12-25/h1-12H2
InChIKeyVOYYKCFCAWOJAA-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.70
Rot. Bonds4

About 1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione

1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione (PubChem CID 5093018) has the molecular formula C17H24F6N2O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione.

Molecular Properties

Compound Name1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione
PubChem CID5093018
Molecular FormulaC17H24F6N2O2
Molecular Weight402.38 g/mol
Exact Mass402.17
IUPAC Name1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione
SMILESO=C(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(=O)N1CCCCCC1
InChIInChI=1S/C17H24F6N2O2/c18-15(19,13(26)24-9-5-1-2-6-10-24)17(22,23)16(20,21)14(27)25-11-7-3-4-8-12-25/h1-12H2
InChIKeyVOYYKCFCAWOJAA-UHFFFAOYSA-N
XLogP3.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.70
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

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2,2,2-trifluoro-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione?
The IUPAC name of 1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione (CID 5093018) is 1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione.
What is the SMILES notation for 1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione?
The canonical SMILES for 1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione is O=C(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(=O)N1CCCCCC1.
What is the InChIKey of 1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione?
The InChIKey is VOYYKCFCAWOJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F6N2O2/c18-15(19,13(26)24-9-5-1-2-6-10-24)17(22,23)16(20,21)14(27)25-11-7-3-4-8-12-25/h1-12H2.
What are the key properties of 1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione?
1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione has a molecular weight of 402.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione is sourced from PubChem (CID 5093018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).