1-ethyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)imidazol-1-ium

C8H8F7N2+ — CID 87105109

IUPAC1-ethyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)imidazol-1-ium
SMILESCC[n+]1ccn(C(F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C8H8F7N2/c1-2-16-3-4-17(5-16)6(9,7(10,11)12)8(13,14)15/h3-5H,2H2,1H3/q+1
InChIKeyMLIMGNSLKJGKMM-UHFFFAOYSA-N
MW265.15 g/mol
LogP2.54
Rot. Bonds2

About 1-ethyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)imidazol-1-ium

1-ethyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)imidazol-1-ium (PubChem CID 87105109) has the molecular formula C8H8F7N2+ and a molecular weight of 265.15 g/mol. Its IUPAC name is 1-ethyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)imidazol-1-ium.

Molecular Properties

Compound Name1-ethyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)imidazol-1-ium
PubChem CID87105109
Molecular FormulaC8H8F7N2+
Molecular Weight265.15 g/mol
Exact Mass265.06
IUPAC Name1-ethyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)imidazol-1-ium
SMILESCC[n+]1ccn(C(F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C8H8F7N2/c1-2-16-3-4-17(5-16)6(9,7(10,11)12)8(13,14)15/h3-5H,2H2,1H3/q+1
InChIKeyMLIMGNSLKJGKMM-UHFFFAOYSA-N
XLogP2.54
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium
CID 87098448
1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium
CID 149387025
1-(4-bromophenyl)-3-ethylimidazol-3-ium
CID 58249706
1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide
CID 159032130
1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate
CID 86653211
1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide
CID 155928130
1-ethyl-3-octan-2-ylimidazol-1-ium
CID 175596786
1,3-bis(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yl)imidazol-1-ium iodide
CID 141370471
1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium
CID 87213334
1-ethyl-3-(2-undecylphenyl)imidazol-1-ium
CID 90803658
N-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87267095
1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium
CID 142459296

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)imidazol-1-ium?
The IUPAC name of 1-ethyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)imidazol-1-ium (CID 87105109) is 1-ethyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)imidazol-1-ium.
What is the SMILES notation for 1-ethyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)imidazol-1-ium?
The canonical SMILES for 1-ethyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)imidazol-1-ium is CC[n+]1ccn(C(F)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 1-ethyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)imidazol-1-ium?
The InChIKey is MLIMGNSLKJGKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F7N2/c1-2-16-3-4-17(5-16)6(9,7(10,11)12)8(13,14)15/h3-5H,2H2,1H3/q+1.
What are the key properties of 1-ethyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)imidazol-1-ium?
1-ethyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)imidazol-1-ium has a molecular weight of 265.15 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)imidazol-1-ium is sourced from PubChem (CID 87105109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).