3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde

C16H18BrFN2O — CID 10089402

IUPAC3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde
SMILESCCCc1nc(CC)c(C=O)n1Cc1ccc(Br)cc1F
InChIInChI=1S/C16H18BrFN2O/c1-3-5-16-19-14(4-2)15(10-21)20(16)9-11-6-7-12(17)8-13(11)18/h6-8,10H,3-5,9H2,1-2H3
InChIKeyYKGKSQIRQBMGQW-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.16
Rot. Bonds6

About 3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde

3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde (PubChem CID 10089402) has the molecular formula C16H18BrFN2O and a molecular weight of 353.24 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde
PubChem CID10089402
Molecular FormulaC16H18BrFN2O
Molecular Weight353.24 g/mol
Exact Mass352.06
IUPAC Name3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde
SMILESCCCc1nc(CC)c(C=O)n1Cc1ccc(Br)cc1F
InChIInChI=1S/C16H18BrFN2O/c1-3-5-16-19-14(4-2)15(10-21)20(16)9-11-6-7-12(17)8-13(11)18/h6-8,10H,3-5,9H2,1-2H3
InChIKeyYKGKSQIRQBMGQW-UHFFFAOYSA-N
XLogP4.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde
CID 82696887
1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole
CID 19806376
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674
1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole
CID 57142587
1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylbenzimidazol-2-one
CID 115575620
1-(4-bromo-2-fluorophenyl)-N-[(2-ethylphenyl)methyl]methanamine
CID 64681971
N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 62221262
1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 139765173
2-(4-bromo-2-fluorophenyl)acetaldehyde
CID 28875384
N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106718575
1-[(4-bromo-2-fluorophenyl)methyl]-5-ethyltriazol-4-amine
CID 79542917
3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole
CID 50999593

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde (CID 10089402) is 3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde is CCCc1nc(CC)c(C=O)n1Cc1ccc(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde?
The InChIKey is YKGKSQIRQBMGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O/c1-3-5-16-19-14(4-2)15(10-21)20(16)9-11-6-7-12(17)8-13(11)18/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde?
3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde has a molecular weight of 353.24 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde is sourced from PubChem (CID 10089402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).