1-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)imidazole

C8H9F3N2O2S — CID 20822746

IUPAC1-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)imidazole
SMILESCn1ccnc1S(=O)(=O)CCC(F)=C(F)F
InChIInChI=1S/C8H9F3N2O2S/c1-13-4-3-12-8(13)16(14,15)5-2-6(9)7(10)11/h3-4H,2,5H2,1H3
InChIKeySOQUSILOSXMWBK-UHFFFAOYSA-N
MW254.23 g/mol
LogP1.66
Rot. Bonds4

About 1-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)imidazole

1-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)imidazole (PubChem CID 20822746) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 1-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)imidazole.

Molecular Properties

Compound Name1-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)imidazole
PubChem CID20822746
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name1-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)imidazole
SMILESCn1ccnc1S(=O)(=O)CCC(F)=C(F)F
InChIInChI=1S/C8H9F3N2O2S/c1-13-4-3-12-8(13)16(14,15)5-2-6(9)7(10)11/h3-4H,2,5H2,1H3
InChIKeySOQUSILOSXMWBK-UHFFFAOYSA-N
XLogP1.66
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)imidazole?
The IUPAC name of 1-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)imidazole (CID 20822746) is 1-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)imidazole.
What is the SMILES notation for 1-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)imidazole?
The canonical SMILES for 1-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)imidazole is Cn1ccnc1S(=O)(=O)CCC(F)=C(F)F.
What is the InChIKey of 1-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)imidazole?
The InChIKey is SOQUSILOSXMWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-13-4-3-12-8(13)16(14,15)5-2-6(9)7(10)11/h3-4H,2,5H2,1H3.
What are the key properties of 1-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)imidazole?
1-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)imidazole has a molecular weight of 254.23 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)imidazole is sourced from PubChem (CID 20822746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).