1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium

C8H8F7N2+ — CID 102032954

IUPAC1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium
SMILESC[n+]1ccn(CC(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C8H8F7N2/c1-16-2-3-17(5-16)4-6(9,10)7(11,12)8(13,14)15/h2-3,5H,4H2,1H3/q+1
InChIKeyHSJHCGQDPXOFIZ-UHFFFAOYSA-N
MW265.15 g/mol
LogP2.15
Rot. Bonds3

About 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium

1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium (PubChem CID 102032954) has the molecular formula C8H8F7N2+ and a molecular weight of 265.15 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium
PubChem CID102032954
Molecular FormulaC8H8F7N2+
Molecular Weight265.15 g/mol
Exact Mass265.06
IUPAC Name1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium
SMILESC[n+]1ccn(CC(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C8H8F7N2/c1-16-2-3-17(5-16)4-6(9,10)7(11,12)8(13,14)15/h2-3,5H,4H2,1H3/q+1
InChIKeyHSJHCGQDPXOFIZ-UHFFFAOYSA-N
XLogP2.15
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium?
The IUPAC name of 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium (CID 102032954) is 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium.
What is the SMILES notation for 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium?
The canonical SMILES for 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium is C[n+]1ccn(CC(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium?
The InChIKey is HSJHCGQDPXOFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F7N2/c1-16-2-3-17(5-16)4-6(9,10)7(11,12)8(13,14)15/h2-3,5H,4H2,1H3/q+1.
What are the key properties of 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium?
1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium has a molecular weight of 265.15 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium is sourced from PubChem (CID 102032954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).