2,2,3,3,4,4,4-heptafluoro-1-pyrrol-1-ylbutan-1-one

C8H4F7NO — CID 91700514

IUPAC2,2,3,3,4,4,4-heptafluoro-1-pyrrol-1-ylbutan-1-one
SMILESO=C(n1cccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F7NO/c9-6(10,7(11,12)8(13,14)15)5(17)16-3-1-2-4-16/h1-4H
InChIKeyGRWPSXUEVIWPRW-UHFFFAOYSA-N
MW263.11 g/mol
LogP2.96
Rot. Bonds2

About 2,2,3,3,4,4,4-heptafluoro-1-pyrrol-1-ylbutan-1-one

2,2,3,3,4,4,4-heptafluoro-1-pyrrol-1-ylbutan-1-one (PubChem CID 91700514) has the molecular formula C8H4F7NO and a molecular weight of 263.11 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-pyrrol-1-ylbutan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-pyrrol-1-ylbutan-1-one
PubChem CID91700514
Molecular FormulaC8H4F7NO
Molecular Weight263.11 g/mol
Exact Mass263.02
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-pyrrol-1-ylbutan-1-one
SMILESO=C(n1cccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F7NO/c9-6(10,7(11,12)8(13,14)15)5(17)16-3-1-2-4-16/h1-4H
InChIKeyGRWPSXUEVIWPRW-UHFFFAOYSA-N
XLogP2.96
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 52.96
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-pyrrol-1-ylbutan-1-one?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-pyrrol-1-ylbutan-1-one (CID 91700514) is 2,2,3,3,4,4,4-heptafluoro-1-pyrrol-1-ylbutan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-pyrrol-1-ylbutan-1-one?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-pyrrol-1-ylbutan-1-one is O=C(n1cccc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-pyrrol-1-ylbutan-1-one?
The InChIKey is GRWPSXUEVIWPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F7NO/c9-6(10,7(11,12)8(13,14)15)5(17)16-3-1-2-4-16/h1-4H.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-pyrrol-1-ylbutan-1-one?
2,2,3,3,4,4,4-heptafluoro-1-pyrrol-1-ylbutan-1-one has a molecular weight of 263.11 g/mol, XLogP of 2.96, 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-pyrrol-1-ylbutan-1-one is sourced from PubChem (CID 91700514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).