1-(4-Cyanobenzyl)-5-(4-fluorophenyl)-1H-imidazole

C17H12FN3 — CID 45103914

IUPAC4-[[5-(4-fluorophenyl)imidazol-1-yl]methyl]benzonitrile
SMILESC1=CC(=CC=C1CN2C=NC=C2C3=CC=C(C=C3)F)C#N
InChIInChI=1S/C17H12FN3/c18-16-7-5-15(6-8-16)17-10-20-12-21(17)11-14-3-1-13(9-19)2-4-14/h1-8,10,12H,11H2
InChIKeyKZBKCANQPHILBI-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.10
Rot. Bonds3

About 1-(4-Cyanobenzyl)-5-(4-fluorophenyl)-1H-imidazole

1-(4-Cyanobenzyl)-5-(4-fluorophenyl)-1H-imidazole (PubChem CID 45103914) has the molecular formula C17H12FN3 and a molecular weight of 277.29 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name1-(4-Cyanobenzyl)-5-(4-fluorophenyl)-1H-imidazole
PubChem CID45103914
Molecular FormulaC17H12FN3
Molecular Weight277.29 g/mol
Exact Mass277.10
IUPAC Name4-[[5-(4-fluorophenyl)imidazol-1-yl]methyl]benzonitrile
SMILESC1=CC(=CC=C1CN2C=NC=C2C3=CC=C(C=C3)F)C#N
InChIInChI=1S/C17H12FN3/c18-16-7-5-15(6-8-16)17-10-20-12-21(17)11-14-3-1-13(9-19)2-4-14/h1-8,10,12H,11H2
InChIKeyKZBKCANQPHILBI-UHFFFAOYSA-N
XLogP3.10
TPSA41.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity375

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-Cyanobenzyl)-5-(4-fluorophenyl)-1H-imidazole?
The IUPAC name of 1-(4-Cyanobenzyl)-5-(4-fluorophenyl)-1H-imidazole (CID 45103914) is 4-[[5-(4-fluorophenyl)imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 1-(4-Cyanobenzyl)-5-(4-fluorophenyl)-1H-imidazole?
The canonical SMILES for 1-(4-Cyanobenzyl)-5-(4-fluorophenyl)-1H-imidazole is C1=CC(=CC=C1CN2C=NC=C2C3=CC=C(C=C3)F)C#N.
What is the InChIKey of 1-(4-Cyanobenzyl)-5-(4-fluorophenyl)-1H-imidazole?
The InChIKey is KZBKCANQPHILBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3/c18-16-7-5-15(6-8-16)17-10-20-12-21(17)11-14-3-1-13(9-19)2-4-14/h1-8,10,12H,11H2.
What are the key properties of 1-(4-Cyanobenzyl)-5-(4-fluorophenyl)-1H-imidazole?
1-(4-Cyanobenzyl)-5-(4-fluorophenyl)-1H-imidazole has a molecular weight of 277.29 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-Cyanobenzyl)-5-(4-fluorophenyl)-1H-imidazole is sourced from PubChem (CID 45103914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).