1,3-diethylimidazol-1-ium;2,2,2-trifluoroacetate

C9H13F3N2O2 — CID 15320282

IUPAC1,3-diethylimidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCn1cc[n+](CC)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H13N2.C2HF3O2/c1-3-8-5-6-9(4-2)7-8;3-2(4,5)1(6)7/h5-7H,3-4H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyDPXKEYWTCNHILK-UHFFFAOYSA-M
MW238.21 g/mol
LogP0.11
Rot. Bonds2

About 1,3-diethylimidazol-1-ium;2,2,2-trifluoroacetate

1,3-diethylimidazol-1-ium;2,2,2-trifluoroacetate (PubChem CID 15320282) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 1,3-diethylimidazol-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,3-diethylimidazol-1-ium;2,2,2-trifluoroacetate
PubChem CID15320282
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name1,3-diethylimidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCn1cc[n+](CC)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H13N2.C2HF3O2/c1-3-8-5-6-9(4-2)7-8;3-2(4,5)1(6)7/h5-7H,3-4H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyDPXKEYWTCNHILK-UHFFFAOYSA-M
XLogP0.11
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethylimidazol-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1,3-diethylimidazol-1-ium;2,2,2-trifluoroacetate (CID 15320282) is 1,3-diethylimidazol-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1,3-diethylimidazol-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1,3-diethylimidazol-1-ium;2,2,2-trifluoroacetate is CCn1cc[n+](CC)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1,3-diethylimidazol-1-ium;2,2,2-trifluoroacetate?
The InChIKey is DPXKEYWTCNHILK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2.C2HF3O2/c1-3-8-5-6-9(4-2)7-8;3-2(4,5)1(6)7/h5-7H,3-4H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1,3-diethylimidazol-1-ium;2,2,2-trifluoroacetate?
1,3-diethylimidazol-1-ium;2,2,2-trifluoroacetate has a molecular weight of 238.21 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethylimidazol-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 15320282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).