(2-fluoro-1,3-dipropyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate

C11H18F4N2O2+2 — CID 57105363

IUPAC(2-fluoro-1,3-dipropyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate
SMILESCCC[N+]1=C(F)[N+](CCC)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H18F4N2O2/c1-3-5-16-6-8-17(7-4-2,10(16)12)19-9(18)11(13,14)15/h3-8H2,1-2H3/q+2
InChIKeyLDKBAQZIYGVVIU-UHFFFAOYSA-N
MW286.27 g/mol
LogP2.00
Rot. Bonds5

About (2-fluoro-1,3-dipropyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate

(2-fluoro-1,3-dipropyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate (PubChem CID 57105363) has the molecular formula C11H18F4N2O2+2 and a molecular weight of 286.27 g/mol. Its IUPAC name is (2-fluoro-1,3-dipropyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-fluoro-1,3-dipropyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate
PubChem CID57105363
Molecular FormulaC11H18F4N2O2+2
Molecular Weight286.27 g/mol
Exact Mass286.13
IUPAC Name(2-fluoro-1,3-dipropyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate
SMILESCCC[N+]1=C(F)[N+](CCC)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H18F4N2O2/c1-3-5-16-6-8-17(7-4-2,10(16)12)19-9(18)11(13,14)15/h3-8H2,1-2H3/q+2
InChIKeyLDKBAQZIYGVVIU-UHFFFAOYSA-N
XLogP2.00
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 52.00
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-dipropyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-fluoro-1,3-dipropyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate (CID 57105363) is (2-fluoro-1,3-dipropyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-fluoro-1,3-dipropyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-fluoro-1,3-dipropyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate is CCC[N+]1=C(F)[N+](CCC)(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of (2-fluoro-1,3-dipropyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is LDKBAQZIYGVVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F4N2O2/c1-3-5-16-6-8-17(7-4-2,10(16)12)19-9(18)11(13,14)15/h3-8H2,1-2H3/q+2.
What are the key properties of (2-fluoro-1,3-dipropyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
(2-fluoro-1,3-dipropyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 286.27 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-1,3-dipropyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57105363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).