2,2,3,3,4,4,4-heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one

C9H11F7N2O — CID 550259

IUPAC2,2,3,3,4,4,4-heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C9H11F7N2O/c1-17-2-4-18(5-3-17)6(19)7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3
InChIKeyPVOHTVUHQALSJJ-UHFFFAOYSA-N
MW296.19 g/mol
LogP1.59
Rot. Bonds2

About 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one

2,2,3,3,4,4,4-heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one (PubChem CID 550259) has the molecular formula C9H11F7N2O and a molecular weight of 296.19 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one
PubChem CID550259
Molecular FormulaC9H11F7N2O
Molecular Weight296.19 g/mol
Exact Mass296.08
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C9H11F7N2O/c1-17-2-4-18(5-3-17)6(19)7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3
InChIKeyPVOHTVUHQALSJJ-UHFFFAOYSA-N
XLogP1.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one (CID 550259) is 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one is CN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one?
The InChIKey is PVOHTVUHQALSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F7N2O/c1-17-2-4-18(5-3-17)6(19)7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one?
2,2,3,3,4,4,4-heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one has a molecular weight of 296.19 g/mol, XLogP of 1.59, 2 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-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 550259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).