1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate

C12H15F7N2O2 — CID 23088878

IUPAC1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCn1cc[n+](C)c1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H15N2.C4HF7O2/c1-3-4-5-10-7-6-9(2)8-10;5-2(6,1(12)13)3(7,8)4(9,10)11/h6-8H,3-5H2,1-2H3;(H,12,13)/q+1;/p-1
InChIKeyMDJAMFZRTDMREK-UHFFFAOYSA-M
MW352.25 g/mol
LogP1.68
Rot. Bonds5

About 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate

1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 23088878) has the molecular formula C12H15F7N2O2 and a molecular weight of 352.25 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID23088878
Molecular FormulaC12H15F7N2O2
Molecular Weight352.25 g/mol
Exact Mass352.10
IUPAC Name1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCn1cc[n+](C)c1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H15N2.C4HF7O2/c1-3-4-5-10-7-6-9(2)8-10;5-2(6,1(12)13)3(7,8)4(9,10)11/h6-8H,3-5H2,1-2H3;(H,12,13)/q+1;/p-1
InChIKeyMDJAMFZRTDMREK-UHFFFAOYSA-M
XLogP1.68
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 51.68
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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Related Compounds

N-(Heptafluorobutyryl)imidazole
CID 94431
1H-Imidazole-1-butanoic acid
CID 3055390
1-Ethyl-3-methylimidazolium acetate
CID 11658353
Ethyl 1H-imidazole-1-butanoate
CID 3055389
ethyl 3-(1H-imidazol-1-yl)propanoate
CID 11845203
3-(1H-imidazol-1-yl)butanoic acid
CID 3101198
Imidazole-1-butyric acid, 2-methyl-, ethyl ester
CID 3066545
Imidazole-1-butyric acid, 2-methyl-
CID 3066546
1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
1-Butyl-3-methylimidazolium Acetate
CID 15953398
1H-Imidazolium, 1,3-diethyl-, acetate (1:1)
CID 86673486

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate (CID 23088878) is 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate is CCCCn1cc[n+](C)c1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is MDJAMFZRTDMREK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C4HF7O2/c1-3-4-5-10-7-6-9(2)8-10;5-2(6,1(12)13)3(7,8)4(9,10)11/h6-8H,3-5H2,1-2H3;(H,12,13)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate?
1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 352.25 g/mol, XLogP of 1.68, 5 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;2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 23088878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).