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

C6H4F7N2+ — CID 172771596

IUPAC1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-imidazol-1-ium
SMILESFC(F)(F)C(F)([NH+]1C=CN=C1)C(F)(F)F
InChIInChI=1S/C6H3F7N2/c7-4(5(8,9)10,6(11,12)13)15-2-1-14-3-15/h1-3H/p+1
InChIKeyNAIZBLFCOYJBHJ-UHFFFAOYSA-O
MW237.10 g/mol
LogP1.17
Rot. Bonds1

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

1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-imidazol-1-ium (PubChem CID 172771596) has the molecular formula C6H4F7N2+ and a molecular weight of 237.10 g/mol. Its IUPAC name is 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-imidazol-1-ium.

Molecular Properties

Compound Name1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-imidazol-1-ium
PubChem CID172771596
Molecular FormulaC6H4F7N2+
Molecular Weight237.10 g/mol
Exact Mass237.03
IUPAC Name1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-imidazol-1-ium
SMILESFC(F)(F)C(F)([NH+]1C=CN=C1)C(F)(F)F
InChIInChI=1S/C6H3F7N2/c7-4(5(8,9)10,6(11,12)13)15-2-1-14-3-15/h1-3H/p+1
InChIKeyNAIZBLFCOYJBHJ-UHFFFAOYSA-O
XLogP1.17
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.10
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1,2,2-tetrafluoroethyl)-1H-imidazol-1-ium;iodide
CID 140543541
1-methanidyl-4-(trifluoromethyl)-1H-imidazol-1-ium
CID 147696049
1-methyl-4-(trifluoromethyl)-1H-imidazol-1-ium
CID 173720992
1-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1H-imidazol-1-ium
CID 154144091
fluoroform;1H-imidazol-1-ium
CID 158553965

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-imidazol-1-ium?
The IUPAC name of 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-imidazol-1-ium (CID 172771596) is 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-imidazol-1-ium.
What is the SMILES notation for 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-imidazol-1-ium?
The canonical SMILES for 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-imidazol-1-ium is FC(F)(F)C(F)([NH+]1C=CN=C1)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-imidazol-1-ium?
The InChIKey is NAIZBLFCOYJBHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H3F7N2/c7-4(5(8,9)10,6(11,12)13)15-2-1-14-3-15/h1-3H/p+1.
What are the key properties of 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-imidazol-1-ium?
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-imidazol-1-ium has a molecular weight of 237.10 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-imidazol-1-ium is sourced from PubChem (CID 172771596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).