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

C14H14FN3O — CID 106523497

IUPAC4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
SMILESCc1ccc(-c2noc(C(C)CCC#N)n2)cc1F
InChIInChI=1S/C14H14FN3O/c1-9-5-6-11(8-12(9)15)13-17-14(19-18-13)10(2)4-3-7-16/h5-6,8,10H,3-4H2,1-2H3
InChIKeyJLSPEAUTWNXABQ-UHFFFAOYSA-N
MW259.28 g/mol
LogP3.59
Rot. Bonds4

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

4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile (PubChem CID 106523497) has the molecular formula C14H14FN3O and a molecular weight of 259.28 g/mol. Its IUPAC name is 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile.

Molecular Properties

Compound Name4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
PubChem CID106523497
Molecular FormulaC14H14FN3O
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC Name4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
SMILESCc1ccc(-c2noc(C(C)CCC#N)n2)cc1F
InChIInChI=1S/C14H14FN3O/c1-9-5-6-11(8-12(9)15)13-17-14(19-18-13)10(2)4-3-7-16/h5-6,8,10H,3-4H2,1-2H3
InChIKeyJLSPEAUTWNXABQ-UHFFFAOYSA-N
XLogP3.59
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106523542
4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106850702
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685803
(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
CID 119947990
4-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106525159
(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899352
2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 123988644
(R)-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 29288002
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63349162
4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pentanenitrile
CID 106523647
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-thiophen-2-ylmethanamine
CID 115284891

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The IUPAC name of 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile (CID 106523497) is 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile.
What is the SMILES notation for 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The canonical SMILES for 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile is Cc1ccc(-c2noc(C(C)CCC#N)n2)cc1F.
What is the InChIKey of 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The InChIKey is JLSPEAUTWNXABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O/c1-9-5-6-11(8-12(9)15)13-17-14(19-18-13)10(2)4-3-7-16/h5-6,8,10H,3-4H2,1-2H3.
What are the key properties of 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile has a molecular weight of 259.28 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile is sourced from PubChem (CID 106523497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).