4-ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one

C11H18F3NO3S — CID 116572852

IUPAC4-ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H18F3NO3S/c1-2-19(17,18)7-3-4-9(16)10(11(12,13)14)5-6-15-8-10/h15H,2-8H2,1H3
InChIKeyLPMZZJVSEQRVDB-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.31
Rot. Bonds6

About 4-ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one

4-ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one (PubChem CID 116572852) has the molecular formula C11H18F3NO3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name4-ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one
PubChem CID116572852
Molecular FormulaC11H18F3NO3S
Molecular Weight301.33 g/mol
Exact Mass301.10
IUPAC Name4-ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H18F3NO3S/c1-2-19(17,18)7-3-4-9(16)10(11(12,13)14)5-6-15-8-10/h15H,2-8H2,1H3
InChIKeyLPMZZJVSEQRVDB-UHFFFAOYSA-N
XLogP1.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one?
The IUPAC name of 4-ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one (CID 116572852) is 4-ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one.
What is the SMILES notation for 4-ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one?
The canonical SMILES for 4-ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one is CCS(=O)(=O)CCCC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 4-ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one?
The InChIKey is LPMZZJVSEQRVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3S/c1-2-19(17,18)7-3-4-9(16)10(11(12,13)14)5-6-15-8-10/h15H,2-8H2,1H3.
What are the key properties of 4-ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one?
4-ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one has a molecular weight of 301.33 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one is sourced from PubChem (CID 116572852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).