3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile

C13H12FN3O — CID 106526095

IUPAC3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
SMILESCc1cc(F)ccc1-c1noc(CC(C)C#N)n1
InChIInChI=1S/C13H12FN3O/c1-8(7-15)5-12-16-13(17-18-12)11-4-3-10(14)6-9(11)2/h3-4,6,8H,5H2,1-2H3
InChIKeyHWMVEFPYKLRVBU-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.89
Rot. Bonds3

About 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile

3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile (PubChem CID 106526095) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
PubChem CID106526095
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
SMILESCc1cc(F)ccc1-c1noc(CC(C)C#N)n1
InChIInChI=1S/C13H12FN3O/c1-8(7-15)5-12-16-13(17-18-12)11-4-3-10(14)6-9(11)2/h3-4,6,8H,5H2,1-2H3
InChIKeyHWMVEFPYKLRVBU-UHFFFAOYSA-N
XLogP2.89
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81273058
1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 81282056
2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106526560
3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 136770721
3-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106526680
4-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 81273431
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 81282139
N-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 81261798
2-methyl-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanenitrile
CID 106523990
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 81273491
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 107283094
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 107280159

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile?
The IUPAC name of 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile (CID 106526095) is 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile.
What is the SMILES notation for 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile?
The canonical SMILES for 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile is Cc1cc(F)ccc1-c1noc(CC(C)C#N)n1.
What is the InChIKey of 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile?
The InChIKey is HWMVEFPYKLRVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c1-8(7-15)5-12-16-13(17-18-12)11-4-3-10(14)6-9(11)2/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile?
3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile has a molecular weight of 245.26 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile is sourced from PubChem (CID 106526095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).