2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile

C14H14FN3O — CID 107115055

IUPAC2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile
SMILESCCCn1ccn(Cc2cccc(C#N)c2F)c1=O
InChIInChI=1S/C14H14FN3O/c1-2-6-17-7-8-18(14(17)19)10-12-5-3-4-11(9-16)13(12)15/h3-5,7-8H,2,6,10H2,1H3
InChIKeyAOISCICWUUDLGY-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.12
Rot. Bonds4

About 2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile

2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile (PubChem CID 107115055) has the molecular formula C14H14FN3O and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile
PubChem CID107115055
Molecular FormulaC14H14FN3O
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC Name2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile
SMILESCCCn1ccn(Cc2cccc(C#N)c2F)c1=O
InChIInChI=1S/C14H14FN3O/c1-2-6-17-7-8-18(14(17)19)10-12-5-3-4-11(9-16)13(12)15/h3-5,7-8H,2,6,10H2,1H3
InChIKeyAOISCICWUUDLGY-UHFFFAOYSA-N
XLogP2.12
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-amino-2-fluorophenyl)methyl]-3-propylimidazol-2-one
CID 107347736
1-[(2-fluorophenyl)methyl]-3-propylimidazol-2-one
CID 116624763
2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 103912262
2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile
CID 113350342
1-[(5-fluoro-2-methylphenyl)methyl]-3-propylimidazol-2-one
CID 105375364
3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107119968
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile
CID 107114501
1-[(2-hydrazinyl-3-nitrophenyl)methyl]-3-propylimidazol-2-one
CID 107353254
2-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile
CID 103912270
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 103912370
3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile
CID 107115077

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile (CID 107115055) is 2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile is CCCn1ccn(Cc2cccc(C#N)c2F)c1=O.
What is the InChIKey of 2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile?
The InChIKey is AOISCICWUUDLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O/c1-2-6-17-7-8-18(14(17)19)10-12-5-3-4-11(9-16)13(12)15/h3-5,7-8H,2,6,10H2,1H3.
What are the key properties of 2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile?
2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile has a molecular weight of 259.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 107115055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).