1,3-diethyl-4-(trifluoromethyl)imidazol-1-ium

C8H12F3N2+ — CID 87918512

IUPAC1,3-diethyl-4-(trifluoromethyl)imidazol-1-ium
SMILESCCn1c[n+](CC)cc1C(F)(F)F
InChIInChI=1S/C8H12F3N2/c1-3-12-5-7(8(9,10)11)13(4-2)6-12/h5-6H,3-4H2,1-2H3/q+1
InChIKeySHYGPIVJXHZFOV-UHFFFAOYSA-N
MW193.19 g/mol
LogP1.83
Rot. Bonds2

About 1,3-diethyl-4-(trifluoromethyl)imidazol-1-ium

1,3-diethyl-4-(trifluoromethyl)imidazol-1-ium (PubChem CID 87918512) has the molecular formula C8H12F3N2+ and a molecular weight of 193.19 g/mol. Its IUPAC name is 1,3-diethyl-4-(trifluoromethyl)imidazol-1-ium.

Molecular Properties

Compound Name1,3-diethyl-4-(trifluoromethyl)imidazol-1-ium
PubChem CID87918512
Molecular FormulaC8H12F3N2+
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Name1,3-diethyl-4-(trifluoromethyl)imidazol-1-ium
SMILESCCn1c[n+](CC)cc1C(F)(F)F
InChIInChI=1S/C8H12F3N2/c1-3-12-5-7(8(9,10)11)13(4-2)6-12/h5-6H,3-4H2,1-2H3/q+1
InChIKeySHYGPIVJXHZFOV-UHFFFAOYSA-N
XLogP1.83
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,3-diethyl-4-(trifluoromethyl)imidazol-1-ium?
The IUPAC name of 1,3-diethyl-4-(trifluoromethyl)imidazol-1-ium (CID 87918512) is 1,3-diethyl-4-(trifluoromethyl)imidazol-1-ium.
What is the SMILES notation for 1,3-diethyl-4-(trifluoromethyl)imidazol-1-ium?
The canonical SMILES for 1,3-diethyl-4-(trifluoromethyl)imidazol-1-ium is CCn1c[n+](CC)cc1C(F)(F)F.
What is the InChIKey of 1,3-diethyl-4-(trifluoromethyl)imidazol-1-ium?
The InChIKey is SHYGPIVJXHZFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N2/c1-3-12-5-7(8(9,10)11)13(4-2)6-12/h5-6H,3-4H2,1-2H3/q+1.
What are the key properties of 1,3-diethyl-4-(trifluoromethyl)imidazol-1-ium?
1,3-diethyl-4-(trifluoromethyl)imidazol-1-ium has a molecular weight of 193.19 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-4-(trifluoromethyl)imidazol-1-ium is sourced from PubChem (CID 87918512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).