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

C10H12F7NO3S — CID 90586506

IUPAC2,2,3,3,4,4,4-heptafluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C10H12F7NO3S/c1-22(20,21)6-2-4-18(5-3-6)7(19)8(11,12)9(13,14)10(15,16)17/h6H,2-5H2,1H3
InChIKeyMQNGKNLJENGUMY-UHFFFAOYSA-N
MW359.26 g/mol
LogP1.85
Rot. Bonds3

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

2,2,3,3,4,4,4-heptafluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one (PubChem CID 90586506) has the molecular formula C10H12F7NO3S and a molecular weight of 359.26 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one
PubChem CID90586506
Molecular FormulaC10H12F7NO3S
Molecular Weight359.26 g/mol
Exact Mass359.04
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C10H12F7NO3S/c1-22(20,21)6-2-4-18(5-3-6)7(19)8(11,12)9(13,14)10(15,16)17/h6H,2-5H2,1H3
InChIKeyMQNGKNLJENGUMY-UHFFFAOYSA-N
XLogP1.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 51.85
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-(4-methylsulfonylpiperidin-1-yl)butan-1-one?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one (CID 90586506) is 2,2,3,3,4,4,4-heptafluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one is CS(=O)(=O)C1CCN(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-methylsulfonylpiperidin-1-yl)butan-1-one?
The InChIKey is MQNGKNLJENGUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F7NO3S/c1-22(20,21)6-2-4-18(5-3-6)7(19)8(11,12)9(13,14)10(15,16)17/h6H,2-5H2,1H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one?
2,2,3,3,4,4,4-heptafluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one has a molecular weight of 359.26 g/mol, XLogP of 1.85, 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-(4-methylsulfonylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 90586506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).