1,3-diethyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate

C9H15F4N2O2+ — CID 22002628

IUPAC1,3-diethyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
SMILESCC[N+]1=C(F)[NH+](CC)CC1.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;
InChIKeyCIODGUNBFBPKTB-UHFFFAOYSA-N
MW259.22 g/mol
LogP-1.44
Rot. Bonds2

About 1,3-diethyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate

1,3-diethyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate (PubChem CID 22002628) has the molecular formula C9H15F4N2O2+ and a molecular weight of 259.22 g/mol. Its IUPAC name is 1,3-diethyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,3-diethyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
PubChem CID22002628
Molecular FormulaC9H15F4N2O2+
Molecular Weight259.22 g/mol
Exact Mass259.11
IUPAC Name1,3-diethyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
SMILESCC[N+]1=C(F)[NH+](CC)CC1.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;
InChIKeyCIODGUNBFBPKTB-UHFFFAOYSA-N
XLogP-1.44
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
The IUPAC name of 1,3-diethyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate (CID 22002628) is 1,3-diethyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1,3-diethyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
The canonical SMILES for 1,3-diethyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate is CC[N+]1=C(F)[NH+](CC)CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1,3-diethyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
The InChIKey is CIODGUNBFBPKTB-UHFFFAOYSA-N. 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;.
What are the key properties of 1,3-diethyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
1,3-diethyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate has a molecular weight of 259.22 g/mol, XLogP of -1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-fluoro-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate is sourced from PubChem (CID 22002628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).