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

C11H19F3N2O2S — CID 83057935

IUPAC4-methyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O2S/c1-8-10-6-15-5-9(10)7-16(8)19(17,18)4-2-3-11(12,13)14/h8-10,15H,2-7H2,1H3
InChIKeyVVDRXFJPSOGWSR-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.20
Rot. Bonds4

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

4-methyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 83057935) has the molecular formula C11H19F3N2O2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-methyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-methyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID83057935
Molecular FormulaC11H19F3N2O2S
Molecular Weight300.35 g/mol
Exact Mass300.11
IUPAC Name4-methyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O2S/c1-8-10-6-15-5-9(10)7-16(8)19(17,18)4-2-3-11(12,13)14/h8-10,15H,2-7H2,1H3
InChIKeyVVDRXFJPSOGWSR-UHFFFAOYSA-N
XLogP1.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-methyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 83057935) is 4-methyl-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-methyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-methyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4-methyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is VVDRXFJPSOGWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S/c1-8-10-6-15-5-9(10)7-16(8)19(17,18)4-2-3-11(12,13)14/h8-10,15H,2-7H2,1H3.
What are the key properties of 4-methyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-methyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 300.35 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 83057935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).