1,3-dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate

C13H22F4N2O2 — CID 70244087

IUPAC1,3-dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCCCN1CC[N+](CCCC)=C1F.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H22FN2.C2HF3O2/c1-3-5-7-13-9-10-14(11(13)12)8-6-4-2;3-2(4,5)1(6)7/h3-10H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyLETSGUIGJKZPKP-UHFFFAOYSA-M
MW314.32 g/mol
LogP1.54
Rot. Bonds6

About 1,3-dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate

1,3-dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate (PubChem CID 70244087) has the molecular formula C13H22F4N2O2 and a molecular weight of 314.32 g/mol. Its IUPAC name is 1,3-dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,3-dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
PubChem CID70244087
Molecular FormulaC13H22F4N2O2
Molecular Weight314.32 g/mol
Exact Mass314.16
IUPAC Name1,3-dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCCCN1CC[N+](CCCC)=C1F.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H22FN2.C2HF3O2/c1-3-5-7-13-9-10-14(11(13)12)8-6-4-2;3-2(4,5)1(6)7/h3-10H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyLETSGUIGJKZPKP-UHFFFAOYSA-M
XLogP1.54
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1,3-dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate (CID 70244087) is 1,3-dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1,3-dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1,3-dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate is CCCCN1CC[N+](CCCC)=C1F.O=C([O-])C(F)(F)F.
What is the InChIKey of 1,3-dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
The InChIKey is LETSGUIGJKZPKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22FN2.C2HF3O2/c1-3-5-7-13-9-10-14(11(13)12)8-6-4-2;3-2(4,5)1(6)7/h3-10H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1,3-dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
1,3-dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate has a molecular weight of 314.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 70244087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).