2-fluoro-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile

C17H13FN4O — CID 133364002

IUPAC2-fluoro-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(F)c1C#N)c1noc(-c2ccccc2)n1
InChIInChI=1S/C17H13FN4O/c1-11(20-15-9-5-8-14(18)13(15)10-19)16-21-17(23-22-16)12-6-3-2-4-7-12/h2-9,11,20H,1H3
InChIKeyXXGOUMSISQKRDQ-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.92
Rot. Bonds4

About 2-fluoro-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile

2-fluoro-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile (PubChem CID 133364002) has the molecular formula C17H13FN4O and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-fluoro-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
PubChem CID133364002
Molecular FormulaC17H13FN4O
Molecular Weight308.32 g/mol
Exact Mass308.11
IUPAC Name2-fluoro-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(F)c1C#N)c1noc(-c2ccccc2)n1
InChIInChI=1S/C17H13FN4O/c1-11(20-15-9-5-8-14(18)13(15)10-19)16-21-17(23-22-16)12-6-3-2-4-7-12/h2-9,11,20H,1H3
InChIKeyXXGOUMSISQKRDQ-UHFFFAOYSA-N
XLogP3.92
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile (CID 133364002) is 2-fluoro-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile is CC(Nc1cccc(F)c1C#N)c1noc(-c2ccccc2)n1.
What is the InChIKey of 2-fluoro-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
The InChIKey is XXGOUMSISQKRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O/c1-11(20-15-9-5-8-14(18)13(15)10-19)16-21-17(23-22-16)12-6-3-2-4-7-12/h2-9,11,20H,1H3.
What are the key properties of 2-fluoro-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
2-fluoro-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile has a molecular weight of 308.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 133364002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).