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

C9H10F7NO3S — CID 90586997

IUPAC2,2,3,3,4,4,4-heptafluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C9H10F7NO3S/c1-21(19,20)5-2-3-17(4-5)6(18)7(10,11)8(12,13)9(14,15)16/h5H,2-4H2,1H3
InChIKeyKWWYRVPRERCUFN-UHFFFAOYSA-N
MW345.24 g/mol
LogP1.46
Rot. Bonds3

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

2,2,3,3,4,4,4-heptafluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one (PubChem CID 90586997) has the molecular formula C9H10F7NO3S and a molecular weight of 345.24 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one
PubChem CID90586997
Molecular FormulaC9H10F7NO3S
Molecular Weight345.24 g/mol
Exact Mass345.03
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C9H10F7NO3S/c1-21(19,20)5-2-3-17(4-5)6(18)7(10,11)8(12,13)9(14,15)16/h5H,2-4H2,1H3
InChIKeyKWWYRVPRERCUFN-UHFFFAOYSA-N
XLogP1.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one (CID 90586997) is 2,2,3,3,4,4,4-heptafluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one is CS(=O)(=O)C1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one?
The InChIKey is KWWYRVPRERCUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F7NO3S/c1-21(19,20)5-2-3-17(4-5)6(18)7(10,11)8(12,13)9(14,15)16/h5H,2-4H2,1H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one?
2,2,3,3,4,4,4-heptafluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one has a molecular weight of 345.24 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 90586997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).