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

C9H14F4N2O2+2 — CID 56986524

IUPAC(1,3-diethyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate
SMILESCC[N+]1=C(F)[N+](CC)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F4N2O2/c1-3-14-5-6-15(4-2,8(14)10)17-7(16)9(11,12)13/h3-6H2,1-2H3/q+2
InChIKeyYRPYTQHIMGFECG-UHFFFAOYSA-N
MW258.21 g/mol
LogP1.22
Rot. Bonds3

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

(1,3-diethyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate (PubChem CID 56986524) has the molecular formula C9H14F4N2O2+2 and a molecular weight of 258.21 g/mol. Its IUPAC name is (1,3-diethyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1,3-diethyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate
PubChem CID56986524
Molecular FormulaC9H14F4N2O2+2
Molecular Weight258.21 g/mol
Exact Mass258.10
IUPAC Name(1,3-diethyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate
SMILESCC[N+]1=C(F)[N+](CC)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F4N2O2/c1-3-14-5-6-15(4-2,8(14)10)17-7(16)9(11,12)13/h3-6H2,1-2H3/q+2
InChIKeyYRPYTQHIMGFECG-UHFFFAOYSA-N
XLogP1.22
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 51.22
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 (1,3-diethyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1,3-diethyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate (CID 56986524) is (1,3-diethyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1,3-diethyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1,3-diethyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate is CC[N+]1=C(F)[N+](CC)(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of (1,3-diethyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is YRPYTQHIMGFECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F4N2O2/c1-3-14-5-6-15(4-2,8(14)10)17-7(16)9(11,12)13/h3-6H2,1-2H3/q+2.
What are the key properties of (1,3-diethyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
(1,3-diethyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 258.21 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diethyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 56986524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).