3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile

C12H9F2N3O — CID 78988272

IUPAC3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile
SMILESCc1cc(CNc2c(F)cc(C#N)cc2F)no1
InChIInChI=1S/C12H9F2N3O/c1-7-2-9(17-18-7)6-16-12-10(13)3-8(5-15)4-11(12)14/h2-4,16H,6H2,1H3
InChIKeyNJAZFXUPOFNQJE-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.74
Rot. Bonds3

About 3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile

3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile (PubChem CID 78988272) has the molecular formula C12H9F2N3O and a molecular weight of 249.22 g/mol. Its IUPAC name is 3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile
PubChem CID78988272
Molecular FormulaC12H9F2N3O
Molecular Weight249.22 g/mol
Exact Mass249.07
IUPAC Name3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile
SMILESCc1cc(CNc2c(F)cc(C#N)cc2F)no1
InChIInChI=1S/C12H9F2N3O/c1-7-2-9(17-18-7)6-16-12-10(13)3-8(5-15)4-11(12)14/h2-4,16H,6H2,1H3
InChIKeyNJAZFXUPOFNQJE-UHFFFAOYSA-N
XLogP2.74
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile (CID 78988272) is 3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile is Cc1cc(CNc2c(F)cc(C#N)cc2F)no1.
What is the InChIKey of 3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile?
The InChIKey is NJAZFXUPOFNQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O/c1-7-2-9(17-18-7)6-16-12-10(13)3-8(5-15)4-11(12)14/h2-4,16H,6H2,1H3.
What are the key properties of 3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile?
3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile has a molecular weight of 249.22 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 78988272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).