2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole

C8H10F3N3O2S — CID 118614192

IUPAC2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
SMILESCS(=O)(=O)c1nc2c(n1CC(F)(F)F)CNC2
InChIInChI=1S/C8H10F3N3O2S/c1-17(15,16)7-13-5-2-12-3-6(5)14(7)4-8(9,10)11/h12H,2-4H2,1H3
InChIKeyOBXINTPUVPBSEX-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.45
Rot. Bonds2

About 2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole

2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole (PubChem CID 118614192) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole.

Molecular Properties

Compound Name2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
PubChem CID118614192
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
SMILESCS(=O)(=O)c1nc2c(n1CC(F)(F)F)CNC2
InChIInChI=1S/C8H10F3N3O2S/c1-17(15,16)7-13-5-2-12-3-6(5)14(7)4-8(9,10)11/h12H,2-4H2,1H3
InChIKeyOBXINTPUVPBSEX-UHFFFAOYSA-N
XLogP0.45
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Difluoromethyl)-5-hydroxy-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613860
3-(difluoromethyl)-2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 118613913
2-methyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 118614473
3-(Difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid
CID 174889584
5-Hydroxy-2-methylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613841
3-Ethyl-2-ethylsulfonyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613844
3-ethyl-2-ethylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 118613852
5-Hydroxy-3-methyl-2-methylsulfinyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613854
2-Ethylsulfonyl-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613864
5-Hydroxy-3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613868
3-Ethyl-5-hydroxy-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613870
3-methyl-2-methylsulfanyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 118613968

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
The IUPAC name of 2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole (CID 118614192) is 2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole.
What is the SMILES notation for 2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
The canonical SMILES for 2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole is CS(=O)(=O)c1nc2c(n1CC(F)(F)F)CNC2.
What is the InChIKey of 2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
The InChIKey is OBXINTPUVPBSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c1-17(15,16)7-13-5-2-12-3-6(5)14(7)4-8(9,10)11/h12H,2-4H2,1H3.
What are the key properties of 2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole has a molecular weight of 269.25 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole is sourced from PubChem (CID 118614192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).