1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride

C16H14ClFN2 — CID 172863618

IUPAC1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride
SMILESFc1ccc(-n2cc[n+](Cc3ccccc3)c2)cc1.[Cl-]
InChIInChI=1S/C16H14FN2.ClH/c17-15-6-8-16(9-7-15)19-11-10-18(13-19)12-14-4-2-1-3-5-14;/h1-11,13H,12H2;1H/q+1;/p-1
InChIKeyZRNZLPLOHWMDSU-UHFFFAOYSA-M
MW288.75 g/mol
LogP-0.04
Rot. Bonds3

About 1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride

1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride (PubChem CID 172863618) has the molecular formula C16H14ClFN2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride.

Molecular Properties

Compound Name1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride
PubChem CID172863618
Molecular FormulaC16H14ClFN2
Molecular Weight288.75 g/mol
Exact Mass288.08
IUPAC Name1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride
SMILESFc1ccc(-n2cc[n+](Cc3ccccc3)c2)cc1.[Cl-]
InChIInChI=1S/C16H14FN2.ClH/c17-15-6-8-16(9-7-15)19-11-10-18(13-19)12-14-4-2-1-3-5-14;/h1-11,13H,12H2;1H/q+1;/p-1
InChIKeyZRNZLPLOHWMDSU-UHFFFAOYSA-M
XLogP-0.04
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 5-0.04
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-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride
CID 163299592
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium
CID 163299593
1-benzyl-3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium chloride
CID 172831007
1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole
CID 102114467
1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium
CID 101486119
1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide
CID 46184869
1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium
CID 87213334
1-(4-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]imidazol-3-ium
CID 145310005
2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride
CID 139241411
diphenyl-[2-[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]phosphane
CID 102374415
1-benzyl-3-propylimidazol-1-ium
CID 87808190
2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride
CID 87584554

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride?
The IUPAC name of 1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride (CID 172863618) is 1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride.
What is the SMILES notation for 1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride?
The canonical SMILES for 1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride is Fc1ccc(-n2cc[n+](Cc3ccccc3)c2)cc1.[Cl-].
What is the InChIKey of 1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride?
The InChIKey is ZRNZLPLOHWMDSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14FN2.ClH/c17-15-6-8-16(9-7-15)19-11-10-18(13-19)12-14-4-2-1-3-5-14;/h1-11,13H,12H2;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride?
1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride has a molecular weight of 288.75 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride is sourced from PubChem (CID 172863618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).