[2-fluoro-1,3-di(propan-2-yl)-4,5-dihydroimidazole-1,3-diium-1-yl] 2,2,2-trifluoroacetate

C11H18F4N2O2+2 — CID 57259116

IUPAC[2-fluoro-1,3-di(propan-2-yl)-4,5-dihydroimidazole-1,3-diium-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)[N+]1=C(F)[N+](OC(=O)C(F)(F)F)(C(C)C)CC1
InChIInChI=1S/C11H18F4N2O2/c1-7(2)16-5-6-17(8(3)4,10(16)12)19-9(18)11(13,14)15/h7-8H,5-6H2,1-4H3/q+2
InChIKeyAOLHZLCDKTXNGR-UHFFFAOYSA-N
MW286.27 g/mol
LogP1.99
Rot. Bonds3

About [2-fluoro-1,3-di(propan-2-yl)-4,5-dihydroimidazole-1,3-diium-1-yl] 2,2,2-trifluoroacetate

[2-fluoro-1,3-di(propan-2-yl)-4,5-dihydroimidazole-1,3-diium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 57259116) has the molecular formula C11H18F4N2O2+2 and a molecular weight of 286.27 g/mol. Its IUPAC name is [2-fluoro-1,3-di(propan-2-yl)-4,5-dihydroimidazole-1,3-diium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-fluoro-1,3-di(propan-2-yl)-4,5-dihydroimidazole-1,3-diium-1-yl] 2,2,2-trifluoroacetate
PubChem CID57259116
Molecular FormulaC11H18F4N2O2+2
Molecular Weight286.27 g/mol
Exact Mass286.13
IUPAC Name[2-fluoro-1,3-di(propan-2-yl)-4,5-dihydroimidazole-1,3-diium-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)[N+]1=C(F)[N+](OC(=O)C(F)(F)F)(C(C)C)CC1
InChIInChI=1S/C11H18F4N2O2/c1-7(2)16-5-6-17(8(3)4,10(16)12)19-9(18)11(13,14)15/h7-8H,5-6H2,1-4H3/q+2
InChIKeyAOLHZLCDKTXNGR-UHFFFAOYSA-N
XLogP1.99
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-1,3-di(propan-2-yl)-4,5-dihydroimidazole-1,3-diium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-fluoro-1,3-di(propan-2-yl)-4,5-dihydroimidazole-1,3-diium-1-yl] 2,2,2-trifluoroacetate (CID 57259116) is [2-fluoro-1,3-di(propan-2-yl)-4,5-dihydroimidazole-1,3-diium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-fluoro-1,3-di(propan-2-yl)-4,5-dihydroimidazole-1,3-diium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-fluoro-1,3-di(propan-2-yl)-4,5-dihydroimidazole-1,3-diium-1-yl] 2,2,2-trifluoroacetate is CC(C)[N+]1=C(F)[N+](OC(=O)C(F)(F)F)(C(C)C)CC1.
What is the InChIKey of [2-fluoro-1,3-di(propan-2-yl)-4,5-dihydroimidazole-1,3-diium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is AOLHZLCDKTXNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F4N2O2/c1-7(2)16-5-6-17(8(3)4,10(16)12)19-9(18)11(13,14)15/h7-8H,5-6H2,1-4H3/q+2.
What are the key properties of [2-fluoro-1,3-di(propan-2-yl)-4,5-dihydroimidazole-1,3-diium-1-yl] 2,2,2-trifluoroacetate?
[2-fluoro-1,3-di(propan-2-yl)-4,5-dihydroimidazole-1,3-diium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 286.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-1,3-di(propan-2-yl)-4,5-dihydroimidazole-1,3-diium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57259116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).