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

C13H22F4N2O2+2 — CID 57267265

IUPAC(1,3-dibutyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate
SMILESCCCC[N+]1=C(F)[N+](CCCC)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F4N2O2/c1-3-5-7-18-8-10-19(12(18)14,9-6-4-2)21-11(20)13(15,16)17/h3-10H2,1-2H3/q+2
InChIKeyNBJBAVVNJMOFSF-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.78
Rot. Bonds7

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

(1,3-dibutyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate (PubChem CID 57267265) has the molecular formula C13H22F4N2O2+2 and a molecular weight of 314.32 g/mol. Its IUPAC name is (1,3-dibutyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1,3-dibutyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate
PubChem CID57267265
Molecular FormulaC13H22F4N2O2+2
Molecular Weight314.32 g/mol
Exact Mass314.16
IUPAC Name(1,3-dibutyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate
SMILESCCCC[N+]1=C(F)[N+](CCCC)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F4N2O2/c1-3-5-7-18-8-10-19(12(18)14,9-6-4-2)21-11(20)13(15,16)17/h3-10H2,1-2H3/q+2
InChIKeyNBJBAVVNJMOFSF-UHFFFAOYSA-N
XLogP2.78
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.78
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'}

Analyze (1,3-dibutyl-2-fluoro-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 (1,3-dibutyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1,3-dibutyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate (CID 57267265) is (1,3-dibutyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1,3-dibutyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1,3-dibutyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate is CCCC[N+]1=C(F)[N+](CCCC)(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of (1,3-dibutyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is NBJBAVVNJMOFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F4N2O2/c1-3-5-7-18-8-10-19(12(18)14,9-6-4-2)21-11(20)13(15,16)17/h3-10H2,1-2H3/q+2.
What are the key properties of (1,3-dibutyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate?
(1,3-dibutyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 314.32 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dibutyl-2-fluoro-4,5-dihydroimidazole-1,3-diium-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57267265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).