1-ethyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoic acid

C10H12F7N2O2+ — CID 23212534

IUPAC1-ethyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoic acid
SMILESCCn1cc[n+](C)c1.O=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H11N2.C4HF7O2/c1-3-8-5-4-7(2)6-8;5-2(6,1(12)13)3(7,8)4(9,10)11/h4-6H,3H2,1-2H3;(H,12,13)/q+1;
InChIKeyYKHTWJWRBYUTAO-UHFFFAOYSA-N
MW325.20 g/mol
LogP2.24
Rot. Bonds3

About 1-ethyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoic acid

1-ethyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoic acid (PubChem CID 23212534) has the molecular formula C10H12F7N2O2+ and a molecular weight of 325.20 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoic acid.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoic acid
PubChem CID23212534
Molecular FormulaC10H12F7N2O2+
Molecular Weight325.20 g/mol
Exact Mass325.08
IUPAC Name1-ethyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoic acid
SMILESCCn1cc[n+](C)c1.O=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H11N2.C4HF7O2/c1-3-8-5-4-7(2)6-8;5-2(6,1(12)13)3(7,8)4(9,10)11/h4-6H,3H2,1-2H3;(H,12,13)/q+1;
InChIKeyYKHTWJWRBYUTAO-UHFFFAOYSA-N
XLogP2.24
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-(1H-imidazol-1-yl)propanoic acid
CID 2794718
1H-Imidazole-1-butanoic acid
CID 3055390
1-Ethyl-3-methylimidazolium acetate
CID 11658353
3-(1H-imidazol-1-yl)butanoic acid
CID 3101198
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
5-(1H-imidazol-1-yl)pentanoic acid
CID 12803313
3-(2-isopropyl-1H-imidazol-1-yl)propanoic acid
CID 747640
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
(1-Methyl-1H-imidazol-2-yl)acetic acid
CID 23043581

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoic acid?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoic acid (CID 23212534) is 1-ethyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoic acid.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoic acid?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoic acid is CCn1cc[n+](C)c1.O=C(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoic acid?
The InChIKey is YKHTWJWRBYUTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2.C4HF7O2/c1-3-8-5-4-7(2)6-8;5-2(6,1(12)13)3(7,8)4(9,10)11/h4-6H,3H2,1-2H3;(H,12,13)/q+1;.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoic acid?
1-ethyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoic acid has a molecular weight of 325.20 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoic acid is sourced from PubChem (CID 23212534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).