3-[3-(4-fluorophenyl)butan-2-yl]imidazole-4-carbaldehyde

C14H15FN2O — CID 123265032

IUPAC3-[3-(4-fluorophenyl)butan-2-yl]imidazole-4-carbaldehyde
SMILESCC(c1ccc(F)cc1)C(C)n1cncc1C=O
InChIInChI=1S/C14H15FN2O/c1-10(12-3-5-13(15)6-4-12)11(2)17-9-16-7-14(17)8-18/h3-11H,1-2H3
InChIKeyWBKJHFCFHDAJBX-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.20
Rot. Bonds4

About 3-[3-(4-fluorophenyl)butan-2-yl]imidazole-4-carbaldehyde

3-[3-(4-fluorophenyl)butan-2-yl]imidazole-4-carbaldehyde (PubChem CID 123265032) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)butan-2-yl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)butan-2-yl]imidazole-4-carbaldehyde
PubChem CID123265032
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name3-[3-(4-fluorophenyl)butan-2-yl]imidazole-4-carbaldehyde
SMILESCC(c1ccc(F)cc1)C(C)n1cncc1C=O
InChIInChI=1S/C14H15FN2O/c1-10(12-3-5-13(15)6-4-12)11(2)17-9-16-7-14(17)8-18/h3-11H,1-2H3
InChIKeyWBKJHFCFHDAJBX-UHFFFAOYSA-N
XLogP3.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.20
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

3-(3-methylpentan-2-yl)imidazole-4-carbaldehyde
CID 66146373
3-[1-(4-chlorophenyl)ethyl]imidazole-4-carbaldehyde
CID 57092167
1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one
CID 118230742
1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-methylpropan-1-amine
CID 102969585
3-(3-propan-2-ylimidazol-4-yl)prop-2-enal
CID 79331611
5-(3-ethyl-2-propylphenyl)-1-[1-(4-fluorophenyl)ethyl]imidazole
CID 123305692
3-[1-(oxan-2-yl)ethyl]imidazole-4-carbaldehyde
CID 131110904
(1R)-1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]propan-1-amine
CID 104942473
(4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate
CID 87541997
2-[1-(4-fluorophenyl)ethyl]propane-1,3-diamine
CID 83930930
2-(4-fluorophenyl)-3-methylbutanal
CID 52983748
3-(4-fluorophenyl)-2-methylbutan-1-amine
CID 81010865

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)butan-2-yl]imidazole-4-carbaldehyde?
The IUPAC name of 3-[3-(4-fluorophenyl)butan-2-yl]imidazole-4-carbaldehyde (CID 123265032) is 3-[3-(4-fluorophenyl)butan-2-yl]imidazole-4-carbaldehyde.
What is the SMILES notation for 3-[3-(4-fluorophenyl)butan-2-yl]imidazole-4-carbaldehyde?
The canonical SMILES for 3-[3-(4-fluorophenyl)butan-2-yl]imidazole-4-carbaldehyde is CC(c1ccc(F)cc1)C(C)n1cncc1C=O.
What is the InChIKey of 3-[3-(4-fluorophenyl)butan-2-yl]imidazole-4-carbaldehyde?
The InChIKey is WBKJHFCFHDAJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O/c1-10(12-3-5-13(15)6-4-12)11(2)17-9-16-7-14(17)8-18/h3-11H,1-2H3.
What are the key properties of 3-[3-(4-fluorophenyl)butan-2-yl]imidazole-4-carbaldehyde?
3-[3-(4-fluorophenyl)butan-2-yl]imidazole-4-carbaldehyde has a molecular weight of 246.28 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)butan-2-yl]imidazole-4-carbaldehyde is sourced from PubChem (CID 123265032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).