4,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C12H21F3N2O2S — CID 83058239

IUPAC4,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H21F3N2O2S/c1-11(2)10-7-16-6-9(10)8-17(11)20(18,19)5-3-4-12(13,14)15/h9-10,16H,3-8H2,1-2H3
InChIKeyDRFAFKNTLMDBPS-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.59
Rot. Bonds4

About 4,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

4,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 83058239) has the molecular formula C12H21F3N2O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID83058239
Molecular FormulaC12H21F3N2O2S
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC Name4,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H21F3N2O2S/c1-11(2)10-7-16-6-9(10)8-17(11)20(18,19)5-3-4-12(13,14)15/h9-10,16H,3-8H2,1-2H3
InChIKeyDRFAFKNTLMDBPS-UHFFFAOYSA-N
XLogP1.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

Analyze 4,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 83058239) is 4,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC1(C)C2CNCC2CN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is DRFAFKNTLMDBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c1-11(2)10-7-16-6-9(10)8-17(11)20(18,19)5-3-4-12(13,14)15/h9-10,16H,3-8H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 314.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 83058239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).