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

C8H13F3N2O2S — CID 123206777

IUPAC1-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1CCC2CN(S(=O)(=O)C(F)(F)F)CC21
InChIInChI=1S/C8H13F3N2O2S/c1-12-3-2-6-4-13(5-7(6)12)16(14,15)8(9,10)11/h6-7H,2-5H2,1H3
InChIKeyCEVRWTJFQRCSSZ-UHFFFAOYSA-N
MW258.26 g/mol
LogP0.47
Rot. Bonds1

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

1-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 123206777) has the molecular formula C8H13F3N2O2S and a molecular weight of 258.26 g/mol. Its IUPAC name is 1-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name1-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID123206777
Molecular FormulaC8H13F3N2O2S
Molecular Weight258.26 g/mol
Exact Mass258.06
IUPAC Name1-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1CCC2CN(S(=O)(=O)C(F)(F)F)CC21
InChIInChI=1S/C8H13F3N2O2S/c1-12-3-2-6-4-13(5-7(6)12)16(14,15)8(9,10)11/h6-7H,2-5H2,1H3
InChIKeyCEVRWTJFQRCSSZ-UHFFFAOYSA-N
XLogP0.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of 1-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 123206777) is 1-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 1-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for 1-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is CN1CCC2CN(S(=O)(=O)C(F)(F)F)CC21.
What is the InChIKey of 1-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is CEVRWTJFQRCSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2S/c1-12-3-2-6-4-13(5-7(6)12)16(14,15)8(9,10)11/h6-7H,2-5H2,1H3.
What are the key properties of 1-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
1-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 258.26 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 123206777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).