1-methyl-2-(1-methylimidazol-2-yl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium

C11H14F3N4+ — CID 11156939

IUPAC1-methyl-2-(1-methylimidazol-2-yl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium
SMILESCn1ccnc1-c1n(CCC(F)(F)F)cc[n+]1C
InChIInChI=1S/C11H14F3N4/c1-16-6-4-15-9(16)10-17(2)7-8-18(10)5-3-11(12,13)14/h4,6-8H,3,5H2,1-2H3/q+1
InChIKeyKAJZHUZKNGKRJV-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.67
Rot. Bonds3

About 1-methyl-2-(1-methylimidazol-2-yl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium

1-methyl-2-(1-methylimidazol-2-yl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium (PubChem CID 11156939) has the molecular formula C11H14F3N4+ and a molecular weight of 259.25 g/mol. Its IUPAC name is 1-methyl-2-(1-methylimidazol-2-yl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-(1-methylimidazol-2-yl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium
PubChem CID11156939
Molecular FormulaC11H14F3N4+
Molecular Weight259.25 g/mol
Exact Mass259.12
IUPAC Name1-methyl-2-(1-methylimidazol-2-yl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium
SMILESCn1ccnc1-c1n(CCC(F)(F)F)cc[n+]1C
InChIInChI=1S/C11H14F3N4/c1-16-6-4-15-9(16)10-17(2)7-8-18(10)5-3-11(12,13)14/h4,6-8H,3,5H2,1-2H3/q+1
InChIKeyKAJZHUZKNGKRJV-UHFFFAOYSA-N
XLogP1.67
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(1-methylimidazol-2-yl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium?
The IUPAC name of 1-methyl-2-(1-methylimidazol-2-yl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium (CID 11156939) is 1-methyl-2-(1-methylimidazol-2-yl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium.
What is the SMILES notation for 1-methyl-2-(1-methylimidazol-2-yl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium?
The canonical SMILES for 1-methyl-2-(1-methylimidazol-2-yl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium is Cn1ccnc1-c1n(CCC(F)(F)F)cc[n+]1C.
What is the InChIKey of 1-methyl-2-(1-methylimidazol-2-yl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium?
The InChIKey is KAJZHUZKNGKRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N4/c1-16-6-4-15-9(16)10-17(2)7-8-18(10)5-3-11(12,13)14/h4,6-8H,3,5H2,1-2H3/q+1.
What are the key properties of 1-methyl-2-(1-methylimidazol-2-yl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium?
1-methyl-2-(1-methylimidazol-2-yl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium has a molecular weight of 259.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(1-methylimidazol-2-yl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium is sourced from PubChem (CID 11156939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).