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

C9H15F3N2O2S — CID 66243559

IUPAC4,4-dimethyl-5-(trifluoromethylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O2S/c1-8(2)7-4-13-3-6(7)5-14(8)17(15,16)9(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyLIIJTAKMYVZHJI-UHFFFAOYSA-N
MW272.29 g/mol
LogP0.77
Rot. Bonds1

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

4,4-dimethyl-5-(trifluoromethylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66243559) has the molecular formula C9H15F3N2O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 4,4-dimethyl-5-(trifluoromethylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4,4-dimethyl-5-(trifluoromethylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66243559
Molecular FormulaC9H15F3N2O2S
Molecular Weight272.29 g/mol
Exact Mass272.08
IUPAC Name4,4-dimethyl-5-(trifluoromethylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O2S/c1-8(2)7-4-13-3-6(7)5-14(8)17(15,16)9(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyLIIJTAKMYVZHJI-UHFFFAOYSA-N
XLogP0.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(trifluoromethylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4,4-dimethyl-5-(trifluoromethylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66243559) is 4,4-dimethyl-5-(trifluoromethylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4,4-dimethyl-5-(trifluoromethylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4,4-dimethyl-5-(trifluoromethylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC1(C)C2CNCC2CN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4,4-dimethyl-5-(trifluoromethylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is LIIJTAKMYVZHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2S/c1-8(2)7-4-13-3-6(7)5-14(8)17(15,16)9(10,11)12/h6-7,13H,3-5H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-(trifluoromethylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4,4-dimethyl-5-(trifluoromethylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 272.29 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(trifluoromethylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66243559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).