4-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile

C16H10FN3O2 — CID 6487481

IUPAC4-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(-c3ccc(F)cc3)noc2=O)cc1
InChIInChI=1S/C16H10FN3O2/c17-14-7-5-13(6-8-14)15-19-22-16(21)20(15)10-12-3-1-11(9-18)2-4-12/h1-8H,10H2
InChIKeyTWQQBLYTCZUCFD-UHFFFAOYSA-N
MW295.27 g/mol
LogP2.56
Rot. Bonds3

About 4-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile

4-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile (PubChem CID 6487481) has the molecular formula C16H10FN3O2 and a molecular weight of 295.27 g/mol. Its IUPAC name is 4-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile
PubChem CID6487481
Molecular FormulaC16H10FN3O2
Molecular Weight295.27 g/mol
Exact Mass295.08
IUPAC Name4-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(-c3ccc(F)cc3)noc2=O)cc1
InChIInChI=1S/C16H10FN3O2/c17-14-7-5-13(6-8-14)15-19-22-16(21)20(15)10-12-3-1-11(9-18)2-4-12/h1-8H,10H2
InChIKeyTWQQBLYTCZUCFD-UHFFFAOYSA-N
XLogP2.56
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-Oxo-3-phenyl-[1,2,4]oxadiazol-4-yl)-butyronitrile
CID 645910
2-[[3-(4-Fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile
CID 1434977
3-(2-Fluorophenyl)-4-propan-2-yl-1,2,4-oxadiazol-5-one
CID 58578324
[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 87650476
3-(2-Fluorophenyl)-4-methyl-1,2,4-oxadiazol-5-one
CID 117711144
3,4-Bis[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368867
3-(Cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368968
3-[(4-Fluorophenyl)methyl]-4-(1-phenylethyl)-1,2,4-oxadiazol-5-one
CID 135368970
3-Benzyl-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368975
3-[(2-Fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368991
4-[(4-Fluorophenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one
CID 135369002
3-[(3-Fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135369029

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile (CID 6487481) is 4-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile is N#Cc1ccc(Cn2c(-c3ccc(F)cc3)noc2=O)cc1.
What is the InChIKey of 4-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile?
The InChIKey is TWQQBLYTCZUCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O2/c17-14-7-5-13(6-8-14)15-19-22-16(21)20(15)10-12-3-1-11(9-18)2-4-12/h1-8H,10H2.
What are the key properties of 4-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile?
4-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile has a molecular weight of 295.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 6487481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).