(1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate

C10H14F3N2O2+ — CID 57466197

IUPAC(1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate
SMILESCCCCn1cc[n+](C)c1OC(=O)C(F)(F)F
InChIInChI=1S/C10H14F3N2O2/c1-3-4-5-15-7-6-14(2)9(15)17-8(16)10(11,12)13/h6-7H,3-5H2,1-2H3/q+1
InChIKeyRPNLUUMISWLWNB-UHFFFAOYSA-N
MW251.23 g/mol
LogP1.58
Rot. Bonds4

About (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate

(1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate (PubChem CID 57466197) has the molecular formula C10H14F3N2O2+ and a molecular weight of 251.23 g/mol. Its IUPAC name is (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate
PubChem CID57466197
Molecular FormulaC10H14F3N2O2+
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name(1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate
SMILESCCCCn1cc[n+](C)c1OC(=O)C(F)(F)F
InChIInChI=1S/C10H14F3N2O2/c1-3-4-5-15-7-6-14(2)9(15)17-8(16)10(11,12)13/h6-7H,3-5H2,1-2H3/q+1
InChIKeyRPNLUUMISWLWNB-UHFFFAOYSA-N
XLogP1.58
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 51.58
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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Related Compounds

Ethyl 1H-imidazole-1-butanoate
CID 3055389
ethyl 3-(1H-imidazol-1-yl)propanoate
CID 11845203
1-Ethyl-3-methylimidazolium acetate
CID 11658353
1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
1-Butyl-3-methylimidazolium Acetate
CID 15953398
1-Ethyl-3-methylimidazolium aminoacetate
CID 55212081
1H-Imidazolium, 1,3-diethyl-, acetate (1:1)
CID 86673486
1,3-Dimethylimidazolium acetate
CID 87103605
Methyl carbonate;1-methyl-3-propylimidazol-1-ium
CID 57369984
1-Butyl-3-methylimidazolium methylcarbonate
CID 71310549
Imidazole propionate
CID 6984337

Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate (CID 57466197) is (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate is CCCCn1cc[n+](C)c1OC(=O)C(F)(F)F.
What is the InChIKey of (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate?
The InChIKey is RPNLUUMISWLWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N2O2/c1-3-4-5-15-7-6-14(2)9(15)17-8(16)10(11,12)13/h6-7H,3-5H2,1-2H3/q+1.
What are the key properties of (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate?
(1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate has a molecular weight of 251.23 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57466197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).