5-ethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one

C13H14F3NO3S — CID 67314574

IUPAC5-ethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one
SMILESCCC1CC(=O)CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3S/c1-2-10-7-11(18)8-17(10)21(19,20)12-5-3-9(4-6-12)13(14,15)16/h3-6,10H,2,7-8H2,1H3
InChIKeyLXDJGQSRSXFMOY-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.45
Rot. Bonds3

About 5-ethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one

5-ethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one (PubChem CID 67314574) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 5-ethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one.

Molecular Properties

Compound Name5-ethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one
PubChem CID67314574
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name5-ethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one
SMILESCCC1CC(=O)CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3S/c1-2-10-7-11(18)8-17(10)21(19,20)12-5-3-9(4-6-12)13(14,15)16/h3-6,10H,2,7-8H2,1H3
InChIKeyLXDJGQSRSXFMOY-UHFFFAOYSA-N
XLogP2.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one?
The IUPAC name of 5-ethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one (CID 67314574) is 5-ethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one.
What is the SMILES notation for 5-ethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one?
The canonical SMILES for 5-ethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one is CCC1CC(=O)CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-ethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one?
The InChIKey is LXDJGQSRSXFMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c1-2-10-7-11(18)8-17(10)21(19,20)12-5-3-9(4-6-12)13(14,15)16/h3-6,10H,2,7-8H2,1H3.
What are the key properties of 5-ethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one?
5-ethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one has a molecular weight of 321.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one is sourced from PubChem (CID 67314574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).