3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde

C14H15FN2O — CID 10681861

IUPAC3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde
SMILESCC(C)(C)n1cnc(-c2ccc(F)cc2)c1C=O
InChIInChI=1S/C14H15FN2O/c1-14(2,3)17-9-16-13(12(17)8-18)10-4-6-11(15)7-5-10/h4-9H,1-3H3
InChIKeyQUQLTUAXAJNING-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.26
Rot. Bonds2

About 3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde

3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde (PubChem CID 10681861) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is 3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde
PubChem CID10681861
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde
SMILESCC(C)(C)n1cnc(-c2ccc(F)cc2)c1C=O
InChIInChI=1S/C14H15FN2O/c1-14(2,3)17-9-16-13(12(17)8-18)10-4-6-11(15)7-5-10/h4-9H,1-3H3
InChIKeyQUQLTUAXAJNING-UHFFFAOYSA-N
XLogP3.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde?
The IUPAC name of 3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde (CID 10681861) is 3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde.
What is the SMILES notation for 3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde?
The canonical SMILES for 3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde is CC(C)(C)n1cnc(-c2ccc(F)cc2)c1C=O.
What is the InChIKey of 3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde?
The InChIKey is QUQLTUAXAJNING-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O/c1-14(2,3)17-9-16-13(12(17)8-18)10-4-6-11(15)7-5-10/h4-9H,1-3H3.
What are the key properties of 3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde?
3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde has a molecular weight of 246.28 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde is sourced from PubChem (CID 10681861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).