(1-methyl-3-propyl-2H-imidazol-2-yl) trifluoromethanesulfonate

C8H13F3N2O3S — CID 87091010

IUPAC(1-methyl-3-propyl-2H-imidazol-2-yl) trifluoromethanesulfonate
SMILESCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3S/c1-3-4-13-6-5-12(2)7(13)16-17(14,15)8(9,10)11/h5-7H,3-4H2,1-2H3
InChIKeyMHDXKYJDWSQADL-UHFFFAOYSA-N
MW274.26 g/mol
LogP1.26
Rot. Bonds4

About (1-methyl-3-propyl-2H-imidazol-2-yl) trifluoromethanesulfonate

(1-methyl-3-propyl-2H-imidazol-2-yl) trifluoromethanesulfonate (PubChem CID 87091010) has the molecular formula C8H13F3N2O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is (1-methyl-3-propyl-2H-imidazol-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methyl-3-propyl-2H-imidazol-2-yl) trifluoromethanesulfonate
PubChem CID87091010
Molecular FormulaC8H13F3N2O3S
Molecular Weight274.26 g/mol
Exact Mass274.06
IUPAC Name(1-methyl-3-propyl-2H-imidazol-2-yl) trifluoromethanesulfonate
SMILESCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3S/c1-3-4-13-6-5-12(2)7(13)16-17(14,15)8(9,10)11/h5-7H,3-4H2,1-2H3
InChIKeyMHDXKYJDWSQADL-UHFFFAOYSA-N
XLogP1.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-propyl-2H-imidazol-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-methyl-3-propyl-2H-imidazol-2-yl) trifluoromethanesulfonate (CID 87091010) is (1-methyl-3-propyl-2H-imidazol-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-methyl-3-propyl-2H-imidazol-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-methyl-3-propyl-2H-imidazol-2-yl) trifluoromethanesulfonate is CCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-methyl-3-propyl-2H-imidazol-2-yl) trifluoromethanesulfonate?
The InChIKey is MHDXKYJDWSQADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3S/c1-3-4-13-6-5-12(2)7(13)16-17(14,15)8(9,10)11/h5-7H,3-4H2,1-2H3.
What are the key properties of (1-methyl-3-propyl-2H-imidazol-2-yl) trifluoromethanesulfonate?
(1-methyl-3-propyl-2H-imidazol-2-yl) trifluoromethanesulfonate has a molecular weight of 274.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-propyl-2H-imidazol-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87091010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).