1-[2-(4-fluorophenyl)-2-oxoethyl]imidazole-4-carbonitrile

C12H8FN3O — CID 174962442

IUPAC1-[2-(4-fluorophenyl)-2-oxoethyl]imidazole-4-carbonitrile
SMILESN#Cc1cn(CC(=O)c2ccc(F)cc2)cn1
InChIInChI=1S/C12H8FN3O/c13-10-3-1-9(2-4-10)12(17)7-16-6-11(5-14)15-8-16/h1-4,6,8H,7H2
InChIKeyBYKRVFHSBSGEPQ-UHFFFAOYSA-N
MW229.21 g/mol
LogP1.78
Rot. Bonds3

About 1-[2-(4-fluorophenyl)-2-oxoethyl]imidazole-4-carbonitrile

1-[2-(4-fluorophenyl)-2-oxoethyl]imidazole-4-carbonitrile (PubChem CID 174962442) has the molecular formula C12H8FN3O and a molecular weight of 229.21 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-oxoethyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-oxoethyl]imidazole-4-carbonitrile
PubChem CID174962442
Molecular FormulaC12H8FN3O
Molecular Weight229.21 g/mol
Exact Mass229.07
IUPAC Name1-[2-(4-fluorophenyl)-2-oxoethyl]imidazole-4-carbonitrile
SMILESN#Cc1cn(CC(=O)c2ccc(F)cc2)cn1
InChIInChI=1S/C12H8FN3O/c13-10-3-1-9(2-4-10)12(17)7-16-6-11(5-14)15-8-16/h1-4,6,8H,7H2
InChIKeyBYKRVFHSBSGEPQ-UHFFFAOYSA-N
XLogP1.78
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]imidazole-4-carbonitrile?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]imidazole-4-carbonitrile (CID 174962442) is 1-[2-(4-fluorophenyl)-2-oxoethyl]imidazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-oxoethyl]imidazole-4-carbonitrile?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-oxoethyl]imidazole-4-carbonitrile is N#Cc1cn(CC(=O)c2ccc(F)cc2)cn1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-oxoethyl]imidazole-4-carbonitrile?
The InChIKey is BYKRVFHSBSGEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O/c13-10-3-1-9(2-4-10)12(17)7-16-6-11(5-14)15-8-16/h1-4,6,8H,7H2.
What are the key properties of 1-[2-(4-fluorophenyl)-2-oxoethyl]imidazole-4-carbonitrile?
1-[2-(4-fluorophenyl)-2-oxoethyl]imidazole-4-carbonitrile has a molecular weight of 229.21 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-oxoethyl]imidazole-4-carbonitrile is sourced from PubChem (CID 174962442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).