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

C11H8F2N4O — CID 103703159

IUPAC3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
SMILESCc1nc(CNc2c(F)cc(C#N)cc2F)no1
InChIInChI=1S/C11H8F2N4O/c1-6-16-10(17-18-6)5-15-11-8(12)2-7(4-14)3-9(11)13/h2-3,15H,5H2,1H3
InChIKeyNCLSJRGFZTUBED-UHFFFAOYSA-N
MW250.21 g/mol
LogP2.14
Rot. Bonds3

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

3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile (PubChem CID 103703159) has the molecular formula C11H8F2N4O and a molecular weight of 250.21 g/mol. Its IUPAC name is 3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
PubChem CID103703159
Molecular FormulaC11H8F2N4O
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
SMILESCc1nc(CNc2c(F)cc(C#N)cc2F)no1
InChIInChI=1S/C11H8F2N4O/c1-6-16-10(17-18-6)5-15-11-8(12)2-7(4-14)3-9(11)13/h2-3,15H,5H2,1H3
InChIKeyNCLSJRGFZTUBED-UHFFFAOYSA-N
XLogP2.14
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US11066396, Example 410
CID 132258458
4-[4-[1-(3-Ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 51107153
1-(3-Cyanophenyl)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]urea
CID 53542594
1-(4-Cyanophenyl)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]urea
CID 53577581
1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 75442871
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-difluoroaniline
CID 84587294
1-(3-Fluoro-2-methylphenyl)-3-[2-(5-methyl-1,2,4-oxadiazol-3-YL)ethyl]urea
CID 91907173
2-Fluoro-6-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile
CID 37125346
2-Fluoro-6-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]benzonitrile
CID 72148810
2,4,5-trifluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 75501000
4-(Ethylamino)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 75516760
3-fluoro-4-[(3S)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]benzonitrile
CID 95780433

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile (CID 103703159) is 3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile is Cc1nc(CNc2c(F)cc(C#N)cc2F)no1.
What is the InChIKey of 3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile?
The InChIKey is NCLSJRGFZTUBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N4O/c1-6-16-10(17-18-6)5-15-11-8(12)2-7(4-14)3-9(11)13/h2-3,15H,5H2,1H3.
What are the key properties of 3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile?
3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile has a molecular weight of 250.21 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 103703159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).