3-ethyl-1-methyl-4-(trifluoromethyl)imidazol-1-ium

C7H10F3N2+ — CID 87918509

IUPAC3-ethyl-1-methyl-4-(trifluoromethyl)imidazol-1-ium
SMILESCCn1c[n+](C)cc1C(F)(F)F
InChIInChI=1S/C7H10F3N2/c1-3-12-5-11(2)4-6(12)7(8,9)10/h4-5H,3H2,1-2H3/q+1
InChIKeyBFCHAVKBUOGJJY-UHFFFAOYSA-N
MW179.16 g/mol
LogP1.35
Rot. Bonds1

About 3-ethyl-1-methyl-4-(trifluoromethyl)imidazol-1-ium

3-ethyl-1-methyl-4-(trifluoromethyl)imidazol-1-ium (PubChem CID 87918509) has the molecular formula C7H10F3N2+ and a molecular weight of 179.16 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4-(trifluoromethyl)imidazol-1-ium.

Molecular Properties

Compound Name3-ethyl-1-methyl-4-(trifluoromethyl)imidazol-1-ium
PubChem CID87918509
Molecular FormulaC7H10F3N2+
Molecular Weight179.16 g/mol
Exact Mass179.08
IUPAC Name3-ethyl-1-methyl-4-(trifluoromethyl)imidazol-1-ium
SMILESCCn1c[n+](C)cc1C(F)(F)F
InChIInChI=1S/C7H10F3N2/c1-3-12-5-11(2)4-6(12)7(8,9)10/h4-5H,3H2,1-2H3/q+1
InChIKeyBFCHAVKBUOGJJY-UHFFFAOYSA-N
XLogP1.35
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.16
LogP ≤ 51.35
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 3-ethyl-1-methyl-4-(trifluoromethyl)imidazol-1-ium?
The IUPAC name of 3-ethyl-1-methyl-4-(trifluoromethyl)imidazol-1-ium (CID 87918509) is 3-ethyl-1-methyl-4-(trifluoromethyl)imidazol-1-ium.
What is the SMILES notation for 3-ethyl-1-methyl-4-(trifluoromethyl)imidazol-1-ium?
The canonical SMILES for 3-ethyl-1-methyl-4-(trifluoromethyl)imidazol-1-ium is CCn1c[n+](C)cc1C(F)(F)F.
What is the InChIKey of 3-ethyl-1-methyl-4-(trifluoromethyl)imidazol-1-ium?
The InChIKey is BFCHAVKBUOGJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N2/c1-3-12-5-11(2)4-6(12)7(8,9)10/h4-5H,3H2,1-2H3/q+1.
What are the key properties of 3-ethyl-1-methyl-4-(trifluoromethyl)imidazol-1-ium?
3-ethyl-1-methyl-4-(trifluoromethyl)imidazol-1-ium has a molecular weight of 179.16 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-4-(trifluoromethyl)imidazol-1-ium is sourced from PubChem (CID 87918509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).