1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium

C20H29ClFN2+ — CID 174269412

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium
SMILESCc1n(CC(C)(C)CC(C)(C)C)cc[n+]1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H29ClFN2/c1-15-23(12-16-17(21)8-7-9-18(16)22)10-11-24(15)14-20(5,6)13-19(2,3)4/h7-11H,12-14H2,1-6H3/q+1
InChIKeyUOZQEOWWYLSENH-UHFFFAOYSA-N
MW351.92 g/mol
LogP5.39
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium

1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium (PubChem CID 174269412) has the molecular formula C20H29ClFN2+ and a molecular weight of 351.92 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium
PubChem CID174269412
Molecular FormulaC20H29ClFN2+
Molecular Weight351.92 g/mol
Exact Mass351.20
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium
SMILESCc1n(CC(C)(C)CC(C)(C)C)cc[n+]1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H29ClFN2/c1-15-23(12-16-17(21)8-7-9-18(16)22)10-11-24(15)14-20(5,6)13-19(2,3)4/h7-11H,12-14H2,1-6H3/q+1
InChIKeyUOZQEOWWYLSENH-UHFFFAOYSA-N
XLogP5.39
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.92
LogP ≤ 55.39
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-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium
CID 174270174
1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide
CID 167683507
1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium
CID 164834558
CID 167462330
CID 167462330
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CID 58974839
4-(2-chloro-6-fluorophenyl)-2-methylbutan-2-amine
CID 82113720
N-[(2-chloro-6-fluorophenyl)methyl]-2,2-difluoroethanamine
CID 115405686
N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrazol-1-ylaniline
CID 43688256
1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine
CID 146359179
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CID 153473093
N-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 28664744
N-[(2-chloro-6-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 115656308

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium (CID 174269412) is 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium is Cc1n(CC(C)(C)CC(C)(C)C)cc[n+]1Cc1c(F)cccc1Cl.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium?
The InChIKey is UOZQEOWWYLSENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFN2/c1-15-23(12-16-17(21)8-7-9-18(16)22)10-11-24(15)14-20(5,6)13-19(2,3)4/h7-11H,12-14H2,1-6H3/q+1.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium?
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium has a molecular weight of 351.92 g/mol, XLogP of 5.39, 5 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-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium is sourced from PubChem (CID 174269412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).