2-butyl-3-methyl-1H-imidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate

C12H15F7N2O2 — CID 19688904

IUPAC2-butyl-3-methyl-1H-imidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCc1[nH]cc[n+]1C.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H14N2.C4HF7O2/c1-3-4-5-8-9-6-7-10(8)2;5-2(6,1(12)13)3(7,8)4(9,10)11/h6-7H,3-5H2,1-2H3;(H,12,13)
InChIKeyBVFWCROFDBOXOA-UHFFFAOYSA-N
MW352.25 g/mol
LogP1.75
Rot. Bonds5

About 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate

2-butyl-3-methyl-1H-imidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 19688904) has the molecular formula C12H15F7N2O2 and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-butyl-3-methyl-1H-imidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID19688904
Molecular FormulaC12H15F7N2O2
Molecular Weight352.25 g/mol
Exact Mass352.10
IUPAC Name2-butyl-3-methyl-1H-imidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCc1[nH]cc[n+]1C.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H14N2.C4HF7O2/c1-3-4-5-8-9-6-7-10(8)2;5-2(6,1(12)13)3(7,8)4(9,10)11/h6-7H,3-5H2,1-2H3;(H,12,13)
InChIKeyBVFWCROFDBOXOA-UHFFFAOYSA-N
XLogP1.75
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 51.75
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-2-yl)propanoic acid
CID 18320517
5-(1H-imidazol-2-yl)pentanoic acid;hydrochloride
CID 53230926
1-Methylimidazolium trifluoroacetate
CID 11636995
1-Butyl-3-methylimidazolium heptafluorobutanoate
CID 23088878
1-Ethylimidazolium trifluoroacetate
CID 46835367
1-(1H-Imidazol-2-yl)perfluorobutan-1-one
CID 53736662
Butyl-methyl imidazolium trifluoroacetate
CID 66717918
Ethylmethylimidazolium trifluoroacetate
CID 66717949
1-Ethyl-2-methylimidazolium trifluoroacetate
CID 122444907
5-(1H-imidazol-2-yl)pentanoic acid
CID 53230706
2-Methylimidazolium trifluoroacetate
CID 129760230
n-Butylmethylimidazolium tetra(hexafluoropropoxy)borate
CID 134716557

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate (CID 19688904) is 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate is CCCCc1[nH]cc[n+]1C.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is BVFWCROFDBOXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C4HF7O2/c1-3-4-5-8-9-6-7-10(8)2;5-2(6,1(12)13)3(7,8)4(9,10)11/h6-7H,3-5H2,1-2H3;(H,12,13).
What are the key properties of 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate?
2-butyl-3-methyl-1H-imidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 352.25 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 19688904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).