1-(2,4-difluorophenyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone chloride

C13H13ClF2N2O — CID 87585429

IUPAC1-(2,4-difluorophenyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone chloride
SMILESCc1n(CC(=O)c2ccc(F)cc2F)cc[n+]1C.[Cl-]
InChIInChI=1S/C13H13F2N2O.ClH/c1-9-16(2)5-6-17(9)8-13(18)11-4-3-10(14)7-12(11)15;/h3-7H,8H2,1-2H3;1H/q+1;/p-1
InChIKeyTUOKUGPVOIVCTN-UHFFFAOYSA-M
MW286.71 g/mol
LogP-1.21
Rot. Bonds3

About 1-(2,4-difluorophenyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone chloride

1-(2,4-difluorophenyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone chloride (PubChem CID 87585429) has the molecular formula C13H13ClF2N2O and a molecular weight of 286.71 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone chloride.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone chloride
PubChem CID87585429
Molecular FormulaC13H13ClF2N2O
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name1-(2,4-difluorophenyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone chloride
SMILESCc1n(CC(=O)c2ccc(F)cc2F)cc[n+]1C.[Cl-]
InChIInChI=1S/C13H13F2N2O.ClH/c1-9-16(2)5-6-17(9)8-13(18)11-4-3-10(14)7-12(11)15;/h3-7H,8H2,1-2H3;1H/q+1;/p-1
InChIKeyTUOKUGPVOIVCTN-UHFFFAOYSA-M
XLogP-1.21
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-2-pyrazol-1-ylethanone
CID 21253998
1-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-methylpyrimidin-2-one
CID 55164000
1-(2,4-difluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 81103557
1-(2,4-difluorophenyl)-2-piperidin-1-ylethanone
CID 43227135
2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone
CID 87584773
2-(benzimidazol-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 43612592
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185
1-(2,4-difluorophenyl)-2-(4-methylphenyl)ethanone
CID 43337683
1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione
CID 62017862
1-(2,4-difluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62942450
1-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylethanone
CID 10802537
2-(4-tert-butylpiperidin-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 62091099

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone chloride?
The IUPAC name of 1-(2,4-difluorophenyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone chloride (CID 87585429) is 1-(2,4-difluorophenyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone chloride.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone chloride?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone chloride is Cc1n(CC(=O)c2ccc(F)cc2F)cc[n+]1C.[Cl-].
What is the InChIKey of 1-(2,4-difluorophenyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone chloride?
The InChIKey is TUOKUGPVOIVCTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13F2N2O.ClH/c1-9-16(2)5-6-17(9)8-13(18)11-4-3-10(14)7-12(11)15;/h3-7H,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(2,4-difluorophenyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone chloride?
1-(2,4-difluorophenyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone chloride has a molecular weight of 286.71 g/mol, XLogP of -1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone chloride is sourced from PubChem (CID 87585429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).