1-ethenyl-3-prop-2-enyl-2H-imidazole;trifluoromethanesulfonamide

C9H14F3N3O2S — CID 175182380

IUPAC1-ethenyl-3-prop-2-enyl-2H-imidazole;trifluoromethanesulfonamide
SMILESC=CCN1C=CN(C=C)C1.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12N2.CH2F3NO2S/c1-3-5-10-7-6-9(4-2)8-10;2-1(3,4)8(5,6)7/h3-4,6-7H,1-2,5,8H2;(H2,5,6,7)
InChIKeyXOOHIBGPVKLZMQ-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.16
Rot. Bonds3

About 1-ethenyl-3-prop-2-enyl-2H-imidazole;trifluoromethanesulfonamide

1-ethenyl-3-prop-2-enyl-2H-imidazole;trifluoromethanesulfonamide (PubChem CID 175182380) has the molecular formula C9H14F3N3O2S and a molecular weight of 285.29 g/mol. Its IUPAC name is 1-ethenyl-3-prop-2-enyl-2H-imidazole;trifluoromethanesulfonamide.

Molecular Properties

Compound Name1-ethenyl-3-prop-2-enyl-2H-imidazole;trifluoromethanesulfonamide
PubChem CID175182380
Molecular FormulaC9H14F3N3O2S
Molecular Weight285.29 g/mol
Exact Mass285.08
IUPAC Name1-ethenyl-3-prop-2-enyl-2H-imidazole;trifluoromethanesulfonamide
SMILESC=CCN1C=CN(C=C)C1.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12N2.CH2F3NO2S/c1-3-5-10-7-6-9(4-2)8-10;2-1(3,4)8(5,6)7/h3-4,6-7H,1-2,5,8H2;(H2,5,6,7)
InChIKeyXOOHIBGPVKLZMQ-UHFFFAOYSA-N
XLogP1.16
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-prop-2-enyl-2H-imidazole;trifluoromethanesulfonamide?
The IUPAC name of 1-ethenyl-3-prop-2-enyl-2H-imidazole;trifluoromethanesulfonamide (CID 175182380) is 1-ethenyl-3-prop-2-enyl-2H-imidazole;trifluoromethanesulfonamide.
What is the SMILES notation for 1-ethenyl-3-prop-2-enyl-2H-imidazole;trifluoromethanesulfonamide?
The canonical SMILES for 1-ethenyl-3-prop-2-enyl-2H-imidazole;trifluoromethanesulfonamide is C=CCN1C=CN(C=C)C1.NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-ethenyl-3-prop-2-enyl-2H-imidazole;trifluoromethanesulfonamide?
The InChIKey is XOOHIBGPVKLZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.CH2F3NO2S/c1-3-5-10-7-6-9(4-2)8-10;2-1(3,4)8(5,6)7/h3-4,6-7H,1-2,5,8H2;(H2,5,6,7).
What are the key properties of 1-ethenyl-3-prop-2-enyl-2H-imidazole;trifluoromethanesulfonamide?
1-ethenyl-3-prop-2-enyl-2H-imidazole;trifluoromethanesulfonamide has a molecular weight of 285.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-prop-2-enyl-2H-imidazole;trifluoromethanesulfonamide is sourced from PubChem (CID 175182380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).