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

C17H30F4N2O2+2 — CID 57025247

IUPAC(2-fluoro-1,3-dihexyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate
SMILESCCCCCC[N+]1=C(F)[N+](CCCCCC)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H30F4N2O2/c1-3-5-7-9-11-22-12-14-23(16(22)18,13-10-8-6-4-2)25-15(24)17(19,20)21/h3-14H2,1-2H3/q+2
InChIKeyWCNWAHVEOGKTAL-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.34
Rot. Bonds11

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

(2-fluoro-1,3-dihexyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate (PubChem CID 57025247) has the molecular formula C17H30F4N2O2+2 and a molecular weight of 370.43 g/mol. Its IUPAC name is (2-fluoro-1,3-dihexyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-fluoro-1,3-dihexyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate
PubChem CID57025247
Molecular FormulaC17H30F4N2O2+2
Molecular Weight370.43 g/mol
Exact Mass370.22
IUPAC Name(2-fluoro-1,3-dihexyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate
SMILESCCCCCC[N+]1=C(F)[N+](CCCCCC)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H30F4N2O2/c1-3-5-7-9-11-22-12-14-23(16(22)18,13-10-8-6-4-2)25-15(24)17(19,20)21/h3-14H2,1-2H3/q+2
InChIKeyWCNWAHVEOGKTAL-UHFFFAOYSA-N
XLogP4.34
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.34
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'}

Analyze (2-fluoro-1,3-dihexyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-1,3-dihexyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-fluoro-1,3-dihexyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate (CID 57025247) is (2-fluoro-1,3-dihexyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-fluoro-1,3-dihexyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-fluoro-1,3-dihexyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate is CCCCCC[N+]1=C(F)[N+](CCCCCC)(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of (2-fluoro-1,3-dihexyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is WCNWAHVEOGKTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F4N2O2/c1-3-5-7-9-11-22-12-14-23(16(22)18,13-10-8-6-4-2)25-15(24)17(19,20)21/h3-14H2,1-2H3/q+2.
What are the key properties of (2-fluoro-1,3-dihexyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
(2-fluoro-1,3-dihexyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 370.43 g/mol, XLogP of 4.34, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-1,3-dihexyl-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57025247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).