1-methyl-1-(1,2,2-trifluoroethyl)imidazol-1-ium

C6H8F3N2+ — CID 90010854

IUPAC1-methyl-1-(1,2,2-trifluoroethyl)imidazol-1-ium
SMILESC[N+]1(C(F)C(F)F)C=CN=C1
InChIInChI=1S/C6H8F3N2/c1-11(3-2-10-4-11)6(9)5(7)8/h2-6H,1H3/q+1
InChIKeyOTIGITFQRNAOCV-UHFFFAOYSA-N
MW165.14 g/mol
LogP1.51
Rot. Bonds2

About 1-methyl-1-(1,2,2-trifluoroethyl)imidazol-1-ium

1-methyl-1-(1,2,2-trifluoroethyl)imidazol-1-ium (PubChem CID 90010854) has the molecular formula C6H8F3N2+ and a molecular weight of 165.14 g/mol. Its IUPAC name is 1-methyl-1-(1,2,2-trifluoroethyl)imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-1-(1,2,2-trifluoroethyl)imidazol-1-ium
PubChem CID90010854
Molecular FormulaC6H8F3N2+
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name1-methyl-1-(1,2,2-trifluoroethyl)imidazol-1-ium
SMILESC[N+]1(C(F)C(F)F)C=CN=C1
InChIInChI=1S/C6H8F3N2/c1-11(3-2-10-4-11)6(9)5(7)8/h2-6H,1H3/q+1
InChIKeyOTIGITFQRNAOCV-UHFFFAOYSA-N
XLogP1.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 51.51
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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Related Compounds

1,1-Dimethylimidazol-1-ium
CID 10397703
N'-ethenyl-N,N-dimethylcarbamimidoyl fluoride
CID 139481028
N'-ethenyl-2,2,2-trifluoro-N,N-dimethylethanimidamide
CID 139563800
N,N'-dimethyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]methanimidamide
CID 155416482
1,1-Dimethyl-4-(trifluoromethyl)imidazol-1-ium
CID 164178980
methyl N-(2,2-difluoroethyl)-N'-ethenyl-N-methylcarbamimidate
CID 167062202
1-(1,1,2,3,3,3-Hexafluoropropyl)-1-methylimidazol-1-ium bromide
CID 172791993
1-Methyl-1-(trifluoromethyl)imidazol-1-ium bromide
CID 176023592
N,N'-bis(ethenyl)-2,2,2-trifluoro-N-methylethanimidamide
CID 162594744
1-(1,1,2,3,3,3-Hexafluoropropyl)-1-methylimidazol-1-ium
CID 172791994
1-Methyl-1-(trifluoromethyl)imidazol-1-ium
CID 176023593
1-Ethenyl-1-methylimidazol-1-ium
CID 10130029

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1,2,2-trifluoroethyl)imidazol-1-ium?
The IUPAC name of 1-methyl-1-(1,2,2-trifluoroethyl)imidazol-1-ium (CID 90010854) is 1-methyl-1-(1,2,2-trifluoroethyl)imidazol-1-ium.
What is the SMILES notation for 1-methyl-1-(1,2,2-trifluoroethyl)imidazol-1-ium?
The canonical SMILES for 1-methyl-1-(1,2,2-trifluoroethyl)imidazol-1-ium is C[N+]1(C(F)C(F)F)C=CN=C1.
What is the InChIKey of 1-methyl-1-(1,2,2-trifluoroethyl)imidazol-1-ium?
The InChIKey is OTIGITFQRNAOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N2/c1-11(3-2-10-4-11)6(9)5(7)8/h2-6H,1H3/q+1.
What are the key properties of 1-methyl-1-(1,2,2-trifluoroethyl)imidazol-1-ium?
1-methyl-1-(1,2,2-trifluoroethyl)imidazol-1-ium has a molecular weight of 165.14 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1,2,2-trifluoroethyl)imidazol-1-ium is sourced from PubChem (CID 90010854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).