4-ethyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C12H21F3N2O2S — CID 83058103

IUPAC4-ethyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H21F3N2O2S/c1-2-11-10-7-16-6-9(10)8-17(11)20(18,19)5-3-4-12(13,14)15/h9-11,16H,2-8H2,1H3
InChIKeyCSXHZYTXZCNTJR-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.59
Rot. Bonds5

About 4-ethyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

4-ethyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 83058103) has the molecular formula C12H21F3N2O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-ethyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID83058103
Molecular FormulaC12H21F3N2O2S
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC Name4-ethyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H21F3N2O2S/c1-2-11-10-7-16-6-9(10)8-17(11)20(18,19)5-3-4-12(13,14)15/h9-11,16H,2-8H2,1H3
InChIKeyCSXHZYTXZCNTJR-UHFFFAOYSA-N
XLogP1.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 83058103) is 4-ethyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4-ethyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is CSXHZYTXZCNTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c1-2-11-10-7-16-6-9(10)8-17(11)20(18,19)5-3-4-12(13,14)15/h9-11,16H,2-8H2,1H3.
What are the key properties of 4-ethyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 314.37 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 83058103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).