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

C15H26F4N2O2+2 — CID 57095004

IUPAC(2-fluoro-1,3-dipentyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate
SMILESCCCCC[N+]1=C(F)[N+](CCCCC)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H26F4N2O2/c1-3-5-7-9-20-10-12-21(14(20)16,11-8-6-4-2)23-13(22)15(17,18)19/h3-12H2,1-2H3/q+2
InChIKeyLLDLJWXEAJZWQT-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.56
Rot. Bonds9

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

(2-fluoro-1,3-dipentyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate (PubChem CID 57095004) has the molecular formula C15H26F4N2O2+2 and a molecular weight of 342.38 g/mol. Its IUPAC name is (2-fluoro-1,3-dipentyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-fluoro-1,3-dipentyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate
PubChem CID57095004
Molecular FormulaC15H26F4N2O2+2
Molecular Weight342.38 g/mol
Exact Mass342.19
IUPAC Name(2-fluoro-1,3-dipentyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate
SMILESCCCCC[N+]1=C(F)[N+](CCCCC)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H26F4N2O2/c1-3-5-7-9-20-10-12-21(14(20)16,11-8-6-4-2)23-13(22)15(17,18)19/h3-12H2,1-2H3/q+2
InChIKeyLLDLJWXEAJZWQT-UHFFFAOYSA-N
XLogP3.56
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-dipentyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-fluoro-1,3-dipentyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate (CID 57095004) is (2-fluoro-1,3-dipentyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-fluoro-1,3-dipentyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-fluoro-1,3-dipentyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate is CCCCC[N+]1=C(F)[N+](CCCCC)(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of (2-fluoro-1,3-dipentyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is LLDLJWXEAJZWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F4N2O2/c1-3-5-7-9-20-10-12-21(14(20)16,11-8-6-4-2)23-13(22)15(17,18)19/h3-12H2,1-2H3/q+2.
What are the key properties of (2-fluoro-1,3-dipentyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
(2-fluoro-1,3-dipentyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 342.38 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-1,3-dipentyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57095004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).