2,2,3,3,3-pentafluoro-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one

C9H12F5NO3S — CID 90586557

IUPAC2,2,3,3,3-pentafluoro-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C9H12F5NO3S/c1-19(17,18)6-2-4-15(5-3-6)7(16)8(10,11)9(12,13)14/h6H,2-5H2,1H3
InChIKeyWLTGLGIWWZJLQO-UHFFFAOYSA-N
MW309.26 g/mol
LogP1.22
Rot. Bonds2

About 2,2,3,3,3-pentafluoro-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one

2,2,3,3,3-pentafluoro-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one (PubChem CID 90586557) has the molecular formula C9H12F5NO3S and a molecular weight of 309.26 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
PubChem CID90586557
Molecular FormulaC9H12F5NO3S
Molecular Weight309.26 g/mol
Exact Mass309.05
IUPAC Name2,2,3,3,3-pentafluoro-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C9H12F5NO3S/c1-19(17,18)6-2-4-15(5-3-6)7(16)8(10,11)9(12,13)14/h6H,2-5H2,1H3
InChIKeyWLTGLGIWWZJLQO-UHFFFAOYSA-N
XLogP1.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 51.22
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 2,2,3,3,3-pentafluoro-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one (CID 90586557) is 2,2,3,3,3-pentafluoro-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one is CS(=O)(=O)C1CCN(C(=O)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one?
The InChIKey is WLTGLGIWWZJLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NO3S/c1-19(17,18)6-2-4-15(5-3-6)7(16)8(10,11)9(12,13)14/h6H,2-5H2,1H3.
What are the key properties of 2,2,3,3,3-pentafluoro-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one?
2,2,3,3,3-pentafluoro-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one has a molecular weight of 309.26 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 90586557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).