4-[[2-(2-fluorophenyl)-1,3-oxazol-4-yl]methylamino]benzonitrile

C17H12FN3O — CID 166339061

IUPAC4-[[2-(2-fluorophenyl)-1,3-oxazol-4-yl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2coc(-c3ccccc3F)n2)cc1
InChIInChI=1S/C17H12FN3O/c18-16-4-2-1-3-15(16)17-21-14(11-22-17)10-20-13-7-5-12(9-19)6-8-13/h1-8,11,20H,10H2
InChIKeyJZWAHAGCTHTQBZ-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.96
Rot. Bonds4

About 4-[[2-(2-fluorophenyl)-1,3-oxazol-4-yl]methylamino]benzonitrile

4-[[2-(2-fluorophenyl)-1,3-oxazol-4-yl]methylamino]benzonitrile (PubChem CID 166339061) has the molecular formula C17H12FN3O and a molecular weight of 293.30 g/mol. Its IUPAC name is 4-[[2-(2-fluorophenyl)-1,3-oxazol-4-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(2-fluorophenyl)-1,3-oxazol-4-yl]methylamino]benzonitrile
PubChem CID166339061
Molecular FormulaC17H12FN3O
Molecular Weight293.30 g/mol
Exact Mass293.10
IUPAC Name4-[[2-(2-fluorophenyl)-1,3-oxazol-4-yl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2coc(-c3ccccc3F)n2)cc1
InChIInChI=1S/C17H12FN3O/c18-16-4-2-1-3-15(16)17-21-14(11-22-17)10-20-13-7-5-12(9-19)6-8-13/h1-8,11,20H,10H2
InChIKeyJZWAHAGCTHTQBZ-UHFFFAOYSA-N
XLogP3.96
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluorophenyl)-1,3-oxazol-4-yl]methylamino]benzonitrile?
The IUPAC name of 4-[[2-(2-fluorophenyl)-1,3-oxazol-4-yl]methylamino]benzonitrile (CID 166339061) is 4-[[2-(2-fluorophenyl)-1,3-oxazol-4-yl]methylamino]benzonitrile.
What is the SMILES notation for 4-[[2-(2-fluorophenyl)-1,3-oxazol-4-yl]methylamino]benzonitrile?
The canonical SMILES for 4-[[2-(2-fluorophenyl)-1,3-oxazol-4-yl]methylamino]benzonitrile is N#Cc1ccc(NCc2coc(-c3ccccc3F)n2)cc1.
What is the InChIKey of 4-[[2-(2-fluorophenyl)-1,3-oxazol-4-yl]methylamino]benzonitrile?
The InChIKey is JZWAHAGCTHTQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O/c18-16-4-2-1-3-15(16)17-21-14(11-22-17)10-20-13-7-5-12(9-19)6-8-13/h1-8,11,20H,10H2.
What are the key properties of 4-[[2-(2-fluorophenyl)-1,3-oxazol-4-yl]methylamino]benzonitrile?
4-[[2-(2-fluorophenyl)-1,3-oxazol-4-yl]methylamino]benzonitrile has a molecular weight of 293.30 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-fluorophenyl)-1,3-oxazol-4-yl]methylamino]benzonitrile is sourced from PubChem (CID 166339061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).