1-(3,3,3-trifluoro-1-methylsulfonylpropyl)pyrrolidin-2-one

C8H12F3NO3S — CID 25029675

IUPAC1-(3,3,3-trifluoro-1-methylsulfonylpropyl)pyrrolidin-2-one
SMILESCS(=O)(=O)C(CC(F)(F)F)N1CCCC1=O
InChIInChI=1S/C8H12F3NO3S/c1-16(14,15)7(5-8(9,10)11)12-4-2-3-6(12)13/h7H,2-5H2,1H3
InChIKeyDZGBRAGOJGBDFL-UHFFFAOYSA-N
MW259.25 g/mol
LogP0.93
Rot. Bonds3

About 1-(3,3,3-trifluoro-1-methylsulfonylpropyl)pyrrolidin-2-one

1-(3,3,3-trifluoro-1-methylsulfonylpropyl)pyrrolidin-2-one (PubChem CID 25029675) has the molecular formula C8H12F3NO3S and a molecular weight of 259.25 g/mol. Its IUPAC name is 1-(3,3,3-trifluoro-1-methylsulfonylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,3,3-trifluoro-1-methylsulfonylpropyl)pyrrolidin-2-one
PubChem CID25029675
Molecular FormulaC8H12F3NO3S
Molecular Weight259.25 g/mol
Exact Mass259.05
IUPAC Name1-(3,3,3-trifluoro-1-methylsulfonylpropyl)pyrrolidin-2-one
SMILESCS(=O)(=O)C(CC(F)(F)F)N1CCCC1=O
InChIInChI=1S/C8H12F3NO3S/c1-16(14,15)7(5-8(9,10)11)12-4-2-3-6(12)13/h7H,2-5H2,1H3
InChIKeyDZGBRAGOJGBDFL-UHFFFAOYSA-N
XLogP0.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoro-1-methylsulfonylpropyl)pyrrolidin-2-one?
The IUPAC name of 1-(3,3,3-trifluoro-1-methylsulfonylpropyl)pyrrolidin-2-one (CID 25029675) is 1-(3,3,3-trifluoro-1-methylsulfonylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3,3,3-trifluoro-1-methylsulfonylpropyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3,3,3-trifluoro-1-methylsulfonylpropyl)pyrrolidin-2-one is CS(=O)(=O)C(CC(F)(F)F)N1CCCC1=O.
What is the InChIKey of 1-(3,3,3-trifluoro-1-methylsulfonylpropyl)pyrrolidin-2-one?
The InChIKey is DZGBRAGOJGBDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S/c1-16(14,15)7(5-8(9,10)11)12-4-2-3-6(12)13/h7H,2-5H2,1H3.
What are the key properties of 1-(3,3,3-trifluoro-1-methylsulfonylpropyl)pyrrolidin-2-one?
1-(3,3,3-trifluoro-1-methylsulfonylpropyl)pyrrolidin-2-one has a molecular weight of 259.25 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoro-1-methylsulfonylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 25029675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).