1-butyl-3-(1,1,2,2,3,3-hexafluoropropyl)imidazol-1-ium;2,2,2-trifluoroacetate

C12H13F9N2O2 — CID 87138799

IUPAC1-butyl-3-(1,1,2,2,3,3-hexafluoropropyl)imidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCCC[n+]1ccn(C(F)(F)C(F)(F)C(F)F)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H13F6N2.C2HF3O2/c1-2-3-4-17-5-6-18(7-17)10(15,16)9(13,14)8(11)12;3-2(4,5)1(6)7/h5-8H,2-4H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyNAPAHAFYJXJIQI-UHFFFAOYSA-M
MW388.23 g/mol
LogP2.32
Rot. Bonds6

About 1-butyl-3-(1,1,2,2,3,3-hexafluoropropyl)imidazol-1-ium;2,2,2-trifluoroacetate

1-butyl-3-(1,1,2,2,3,3-hexafluoropropyl)imidazol-1-ium;2,2,2-trifluoroacetate (PubChem CID 87138799) has the molecular formula C12H13F9N2O2 and a molecular weight of 388.23 g/mol. Its IUPAC name is 1-butyl-3-(1,1,2,2,3,3-hexafluoropropyl)imidazol-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-butyl-3-(1,1,2,2,3,3-hexafluoropropyl)imidazol-1-ium;2,2,2-trifluoroacetate
PubChem CID87138799
Molecular FormulaC12H13F9N2O2
Molecular Weight388.23 g/mol
Exact Mass388.08
IUPAC Name1-butyl-3-(1,1,2,2,3,3-hexafluoropropyl)imidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCCC[n+]1ccn(C(F)(F)C(F)(F)C(F)F)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H13F6N2.C2HF3O2/c1-2-3-4-17-5-6-18(7-17)10(15,16)9(13,14)8(11)12;3-2(4,5)1(6)7/h5-8H,2-4H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyNAPAHAFYJXJIQI-UHFFFAOYSA-M
XLogP2.32
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', '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-butyl-3-(1,1,2,2,3,3-hexafluoropropyl)imidazol-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-butyl-3-(1,1,2,2,3,3-hexafluoropropyl)imidazol-1-ium;2,2,2-trifluoroacetate (CID 87138799) is 1-butyl-3-(1,1,2,2,3,3-hexafluoropropyl)imidazol-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-butyl-3-(1,1,2,2,3,3-hexafluoropropyl)imidazol-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-butyl-3-(1,1,2,2,3,3-hexafluoropropyl)imidazol-1-ium;2,2,2-trifluoroacetate is CCCC[n+]1ccn(C(F)(F)C(F)(F)C(F)F)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-butyl-3-(1,1,2,2,3,3-hexafluoropropyl)imidazol-1-ium;2,2,2-trifluoroacetate?
The InChIKey is NAPAHAFYJXJIQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13F6N2.C2HF3O2/c1-2-3-4-17-5-6-18(7-17)10(15,16)9(13,14)8(11)12;3-2(4,5)1(6)7/h5-8H,2-4H2,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-butyl-3-(1,1,2,2,3,3-hexafluoropropyl)imidazol-1-ium;2,2,2-trifluoroacetate?
1-butyl-3-(1,1,2,2,3,3-hexafluoropropyl)imidazol-1-ium;2,2,2-trifluoroacetate has a molecular weight of 388.23 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1,1,2,2,3,3-hexafluoropropyl)imidazol-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87138799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).