1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium

C7H7F6N2O+ — CID 87104757

IUPAC1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium
SMILESC[n+]1ccn(C(F)(F)C(F)OC(F)(F)F)c1
InChIInChI=1S/C7H7F6N2O/c1-14-2-3-15(4-14)6(9,10)5(8)16-7(11,12)13/h2-5H,1H3/q+1
InChIKeySJFRXJVEMFKGLL-UHFFFAOYSA-N
MW249.13 g/mol
LogP1.69
Rot. Bonds3

About 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium

1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium (PubChem CID 87104757) has the molecular formula C7H7F6N2O+ and a molecular weight of 249.13 g/mol. Its IUPAC name is 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium
PubChem CID87104757
Molecular FormulaC7H7F6N2O+
Molecular Weight249.13 g/mol
Exact Mass249.05
IUPAC Name1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium
SMILESC[n+]1ccn(C(F)(F)C(F)OC(F)(F)F)c1
InChIInChI=1S/C7H7F6N2O/c1-14-2-3-15(4-14)6(9,10)5(8)16-7(11,12)13/h2-5H,1H3/q+1
InChIKeySJFRXJVEMFKGLL-UHFFFAOYSA-N
XLogP1.69
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium (CID 87104757) is 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium is C[n+]1ccn(C(F)(F)C(F)OC(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium?
The InChIKey is SJFRXJVEMFKGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F6N2O/c1-14-2-3-15(4-14)6(9,10)5(8)16-7(11,12)13/h2-5H,1H3/q+1.
What are the key properties of 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium?
1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium has a molecular weight of 249.13 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium is sourced from PubChem (CID 87104757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).