1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium

C7H7F6N2+ — CID 172791994

IUPAC1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium
SMILESC[N+]1(C(F)(F)C(F)C(F)(F)F)C=CN=C1
InChIInChI=1S/C7H7F6N2/c1-15(3-2-14-4-15)7(12,13)5(8)6(9,10)11/h2-5H,1H3/q+1
InChIKeyIXIPDAWYUFOHDH-UHFFFAOYSA-N
MW233.14 g/mol
LogP2.44
Rot. Bonds2

About 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium

1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium (PubChem CID 172791994) has the molecular formula C7H7F6N2+ and a molecular weight of 233.14 g/mol. Its IUPAC name is 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium.

Molecular Properties

Compound Name1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium
PubChem CID172791994
Molecular FormulaC7H7F6N2+
Molecular Weight233.14 g/mol
Exact Mass233.05
IUPAC Name1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium
SMILESC[N+]1(C(F)(F)C(F)C(F)(F)F)C=CN=C1
InChIInChI=1S/C7H7F6N2/c1-15(3-2-14-4-15)7(12,13)5(8)6(9,10)11/h2-5H,1H3/q+1
InChIKeyIXIPDAWYUFOHDH-UHFFFAOYSA-N
XLogP2.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium?
The IUPAC name of 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium (CID 172791994) is 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium.
What is the SMILES notation for 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium?
The canonical SMILES for 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium is C[N+]1(C(F)(F)C(F)C(F)(F)F)C=CN=C1.
What is the InChIKey of 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium?
The InChIKey is IXIPDAWYUFOHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F6N2/c1-15(3-2-14-4-15)7(12,13)5(8)6(9,10)11/h2-5H,1H3/q+1.
What are the key properties of 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium?
1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium has a molecular weight of 233.14 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium is sourced from PubChem (CID 172791994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).