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

C6H9F2N2+ — CID 164532230

IUPAC1-(2,2-difluoroethyl)-3-methylimidazol-3-ium
SMILESC[n+]1ccn(CC(F)F)c1
InChIInChI=1S/C6H9F2N2/c1-9-2-3-10(5-9)4-6(7)8/h2-3,5-6H,4H2,1H3/q+1
InChIKeyYPXYBTWQTFBQIA-UHFFFAOYSA-N
MW147.15 g/mol
LogP0.58
Rot. Bonds2

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

1-(2,2-difluoroethyl)-3-methylimidazol-3-ium (PubChem CID 164532230) has the molecular formula C6H9F2N2+ and a molecular weight of 147.15 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-methylimidazol-3-ium
PubChem CID164532230
Molecular FormulaC6H9F2N2+
Molecular Weight147.15 g/mol
Exact Mass147.07
IUPAC Name1-(2,2-difluoroethyl)-3-methylimidazol-3-ium
SMILESC[n+]1ccn(CC(F)F)c1
InChIInChI=1S/C6H9F2N2/c1-9-2-3-10(5-9)4-6(7)8/h2-3,5-6H,4H2,1H3/q+1
InChIKeyYPXYBTWQTFBQIA-UHFFFAOYSA-N
XLogP0.58
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.15
LogP ≤ 50.58
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-methylimidazol-3-ium;trihydroiodide
CID 175038579
1-(2-heptadecylicosyl)-3-methylimidazol-3-ium
CID 24812395
1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
CID 101387085
1-methyl-3-(3-methylbutyl)imidazol-1-ium
CID 10489786
1-(3-fluoroprop-2-enyl)-3-methylimidazol-3-ium
CID 173056791
N-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine
CID 58005271
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
1-methyl-3-propylimidazol-1-ium;hydrofluoride
CID 175047022
CID 87529717
CID 87529717
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-propylimidazol-1-ium iodide
CID 12971008
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-methylimidazol-3-ium?
The IUPAC name of 1-(2,2-difluoroethyl)-3-methylimidazol-3-ium (CID 164532230) is 1-(2,2-difluoroethyl)-3-methylimidazol-3-ium.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-methylimidazol-3-ium?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-methylimidazol-3-ium is C[n+]1ccn(CC(F)F)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-methylimidazol-3-ium?
The InChIKey is YPXYBTWQTFBQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N2/c1-9-2-3-10(5-9)4-6(7)8/h2-3,5-6H,4H2,1H3/q+1.
What are the key properties of 1-(2,2-difluoroethyl)-3-methylimidazol-3-ium?
1-(2,2-difluoroethyl)-3-methylimidazol-3-ium has a molecular weight of 147.15 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-methylimidazol-3-ium is sourced from PubChem (CID 164532230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).