1-benzyl-3-(difluoromethyl)-2H-imidazol-3-ium-2-ide

C11H10F2N2 — CID 134859404

IUPAC1-benzyl-3-(difluoromethyl)-2H-imidazol-3-ium-2-ide
SMILESFC(F)[n+]1[c-]n(Cc2ccccc2)cc1
InChIInChI=1S/C11H10F2N2/c12-11(13)15-7-6-14(9-15)8-10-4-2-1-3-5-10/h1-7,11H,8H2
InChIKeyVEORMRAFNDYCTG-UHFFFAOYSA-N
MW208.21 g/mol
LogP2.02
Rot. Bonds3

About 1-benzyl-3-(difluoromethyl)-2H-imidazol-3-ium-2-ide

1-benzyl-3-(difluoromethyl)-2H-imidazol-3-ium-2-ide (PubChem CID 134859404) has the molecular formula C11H10F2N2 and a molecular weight of 208.21 g/mol. Its IUPAC name is 1-benzyl-3-(difluoromethyl)-2H-imidazol-3-ium-2-ide.

Molecular Properties

Compound Name1-benzyl-3-(difluoromethyl)-2H-imidazol-3-ium-2-ide
PubChem CID134859404
Molecular FormulaC11H10F2N2
Molecular Weight208.21 g/mol
Exact Mass208.08
IUPAC Name1-benzyl-3-(difluoromethyl)-2H-imidazol-3-ium-2-ide
SMILESFC(F)[n+]1[c-]n(Cc2ccccc2)cc1
InChIInChI=1S/C11H10F2N2/c12-11(13)15-7-6-14(9-15)8-10-4-2-1-3-5-10/h1-7,11H,8H2
InChIKeyVEORMRAFNDYCTG-UHFFFAOYSA-N
XLogP2.02
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-2-(heptafluoropropyl)-4,5-dihydro-1H-imidazole
CID 72942199
1-Benzyl-3-(difluoromethyl)-1,3-dihydro-2H-imidazole-2-thione
CID 71428232
Lithium, [1-(phenylmethyl)-1H-imidazol-2-yl]-
CID 12221243
[1-[(2-Fluorophenyl)methyl]-2-pyridinylidene]cyanamide
CID 19815499
Pentafluorobenzyl imidazolium bromide
CID 145706362
Trifluoromethyl-2-phenyl-4,5-dihydro-1h-imidazole
CID 129769264
N,N-diethyl-N'-trifluoromethylbenzamidine
CID 129810631
N,N-diethyl-N'-(trifluoromethyl)benzenecarboximidamide
CID 176438510
Pyrimidine, 1-benzyl-1,2-dihydro-2-methylimino-
CID 134112913
1-Benzyl-4,5-dihydro-1H-imidazol-2-amine
CID 12491143
1-Methyl-3-benzyl-imidazole
CID 18674614
Benzyl-dimethyl-guanidin
CID 21549721

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(difluoromethyl)-2H-imidazol-3-ium-2-ide?
The IUPAC name of 1-benzyl-3-(difluoromethyl)-2H-imidazol-3-ium-2-ide (CID 134859404) is 1-benzyl-3-(difluoromethyl)-2H-imidazol-3-ium-2-ide.
What is the SMILES notation for 1-benzyl-3-(difluoromethyl)-2H-imidazol-3-ium-2-ide?
The canonical SMILES for 1-benzyl-3-(difluoromethyl)-2H-imidazol-3-ium-2-ide is FC(F)[n+]1[c-]n(Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-(difluoromethyl)-2H-imidazol-3-ium-2-ide?
The InChIKey is VEORMRAFNDYCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2/c12-11(13)15-7-6-14(9-15)8-10-4-2-1-3-5-10/h1-7,11H,8H2.
What are the key properties of 1-benzyl-3-(difluoromethyl)-2H-imidazol-3-ium-2-ide?
1-benzyl-3-(difluoromethyl)-2H-imidazol-3-ium-2-ide has a molecular weight of 208.21 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(difluoromethyl)-2H-imidazol-3-ium-2-ide is sourced from PubChem (CID 134859404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).