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

C11H18F4N2O2 — CID 70241541

IUPAC2-fluoro-1,3-dipropyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCCN1CC[N+](CCC)=C1F.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H18FN2.C2HF3O2/c1-3-5-11-7-8-12(6-4-2)9(11)10;3-2(4,5)1(6)7/h3-8H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyIWGUHMYETLWYOD-UHFFFAOYSA-M
MW286.27 g/mol
LogP0.76
Rot. Bonds4

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

2-fluoro-1,3-dipropyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate (PubChem CID 70241541) has the molecular formula C11H18F4N2O2 and a molecular weight of 286.27 g/mol. Its IUPAC name is 2-fluoro-1,3-dipropyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-fluoro-1,3-dipropyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
PubChem CID70241541
Molecular FormulaC11H18F4N2O2
Molecular Weight286.27 g/mol
Exact Mass286.13
IUPAC Name2-fluoro-1,3-dipropyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCCN1CC[N+](CCC)=C1F.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H18FN2.C2HF3O2/c1-3-5-11-7-8-12(6-4-2)9(11)10;3-2(4,5)1(6)7/h3-8H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyIWGUHMYETLWYOD-UHFFFAOYSA-M
XLogP0.76
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 50.76
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 2-fluoro-1,3-dipropyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 2-fluoro-1,3-dipropyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate (CID 70241541) is 2-fluoro-1,3-dipropyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-fluoro-1,3-dipropyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-fluoro-1,3-dipropyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate is CCCN1CC[N+](CCC)=C1F.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-fluoro-1,3-dipropyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
The InChIKey is IWGUHMYETLWYOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18FN2.C2HF3O2/c1-3-5-11-7-8-12(6-4-2)9(11)10;3-2(4,5)1(6)7/h3-8H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 2-fluoro-1,3-dipropyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
2-fluoro-1,3-dipropyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate has a molecular weight of 286.27 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,3-dipropyl-4,5-dihydroimidazol-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 70241541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).