1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide

C12H13ClFIN2 — CID 167683507

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide
SMILESCc1n(Cc2c(F)cccc2Cl)cc[n+]1C.[I-]
InChIInChI=1S/C12H13ClFN2.HI/c1-9-15(2)6-7-16(9)8-10-11(13)4-3-5-12(10)14;/h3-7H,8H2,1-2H3;1H/q+1;/p-1
InChIKeyXLUQOIDNLRNHRT-UHFFFAOYSA-M
MW366.61 g/mol
LogP-0.53
Rot. Bonds2

About 1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide

1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide (PubChem CID 167683507) has the molecular formula C12H13ClFIN2 and a molecular weight of 366.61 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide
PubChem CID167683507
Molecular FormulaC12H13ClFIN2
Molecular Weight366.61 g/mol
Exact Mass365.98
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide
SMILESCc1n(Cc2c(F)cccc2Cl)cc[n+]1C.[I-]
InChIInChI=1S/C12H13ClFN2.HI/c1-9-15(2)6-7-16(9)8-10-11(13)4-3-5-12(10)14;/h3-7H,8H2,1-2H3;1H/q+1;/p-1
InChIKeyXLUQOIDNLRNHRT-UHFFFAOYSA-M
XLogP-0.53
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.61
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide
CID 167659014
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium
CID 174269412
2-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylimidazol-4-yl]ethanamine
CID 82304935
1-[(2-chloro-6-fluorophenyl)methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
CID 22520406
CID 167462330
CID 167462330
3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazin-2-one
CID 114561600
1-[(2,6-dichlorophenyl)methyl]-4-fluoroindole
CID 82795364
7-chloro-1-[(2,6-difluorophenyl)methyl]indole
CID 103475121
1-[(2-chloro-6-fluorophenyl)methyl]-2-thiophen-2-ylimidazole
CID 115917911
1-[(2-chloro-6-fluorophenyl)methyl]-5-propan-2-ylindole
CID 110831051
5-bromo-3-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-one
CID 66308093
1-[(2-chloro-6-fluorophenyl)methyl]pyrrole-2,5-dione
CID 82117290

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide (CID 167683507) is 1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide is Cc1n(Cc2c(F)cccc2Cl)cc[n+]1C.[I-].
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide?
The InChIKey is XLUQOIDNLRNHRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13ClFN2.HI/c1-9-15(2)6-7-16(9)8-10-11(13)4-3-5-12(10)14;/h3-7H,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide?
1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide has a molecular weight of 366.61 g/mol, XLogP of -0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide is sourced from PubChem (CID 167683507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).