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

C8H13F3N2O2S — CID 66209963

IUPAC4-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2S/c1-5-7-3-12-2-6(7)4-13(5)16(14,15)8(9,10)11/h5-7,12H,2-4H2,1H3
InChIKeyXKZVRRUUFBKBMJ-UHFFFAOYSA-N
MW258.26 g/mol
LogP0.38
Rot. Bonds1

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

4-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66209963) has the molecular formula C8H13F3N2O2S and a molecular weight of 258.26 g/mol. Its IUPAC name is 4-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66209963
Molecular FormulaC8H13F3N2O2S
Molecular Weight258.26 g/mol
Exact Mass258.06
IUPAC Name4-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2S/c1-5-7-3-12-2-6(7)4-13(5)16(14,15)8(9,10)11/h5-7,12H,2-4H2,1H3
InChIKeyXKZVRRUUFBKBMJ-UHFFFAOYSA-N
XLogP0.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66209963) is 4-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is XKZVRRUUFBKBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2S/c1-5-7-3-12-2-6(7)4-13(5)16(14,15)8(9,10)11/h5-7,12H,2-4H2,1H3.
What are the key properties of 4-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 258.26 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66209963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).