1,3-diethyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate

C9H14F4N2O2 — CID 70238749

IUPAC1,3-diethyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCN1CC[N+](CC)=C1F.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H14FN2.C2HF3O2/c1-3-9-5-6-10(4-2)7(9)8;3-2(4,5)1(6)7/h3-6H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyCIODGUNBFBPKTB-UHFFFAOYSA-M
MW258.21 g/mol
LogP-0.02
Rot. Bonds2

About 1,3-diethyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate

1,3-diethyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate (PubChem CID 70238749) has the molecular formula C9H14F4N2O2 and a molecular weight of 258.21 g/mol. Its IUPAC name is 1,3-diethyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,3-diethyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
PubChem CID70238749
Molecular FormulaC9H14F4N2O2
Molecular Weight258.21 g/mol
Exact Mass258.10
IUPAC Name1,3-diethyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCN1CC[N+](CC)=C1F.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H14FN2.C2HF3O2/c1-3-9-5-6-10(4-2)7(9)8;3-2(4,5)1(6)7/h3-6H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyCIODGUNBFBPKTB-UHFFFAOYSA-M
XLogP-0.02
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-diethyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1,3-diethyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate (CID 70238749) is 1,3-diethyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1,3-diethyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1,3-diethyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate is CCN1CC[N+](CC)=C1F.O=C([O-])C(F)(F)F.
What is the InChIKey of 1,3-diethyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
The InChIKey is CIODGUNBFBPKTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14FN2.C2HF3O2/c1-3-9-5-6-10(4-2)7(9)8;3-2(4,5)1(6)7/h3-6H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1,3-diethyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
1,3-diethyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate has a molecular weight of 258.21 g/mol, XLogP of -0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 70238749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).