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

C13H15FN2O2 — CID 113443214

IUPAC1-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
SMILESCCCC(O)c1noc(-c2ccc(F)cc2C)n1
InChIInChI=1S/C13H15FN2O2/c1-3-4-11(17)12-15-13(18-16-12)10-6-5-9(14)7-8(10)2/h5-7,11,17H,3-4H2,1-2H3
InChIKeyBKRKKUYBTYVNEN-UHFFFAOYSA-N
MW250.27 g/mol
LogP3.02
Rot. Bonds4

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

1-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol (PubChem CID 113443214) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 1-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol.

Molecular Properties

Compound Name1-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
PubChem CID113443214
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name1-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
SMILESCCCC(O)c1noc(-c2ccc(F)cc2C)n1
InChIInChI=1S/C13H15FN2O2/c1-3-4-11(17)12-15-13(18-16-12)10-6-5-9(14)7-8(10)2/h5-7,11,17H,3-4H2,1-2H3
InChIKeyBKRKKUYBTYVNEN-UHFFFAOYSA-N
XLogP3.02
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096579
1-[5-(3-methyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096517
1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096524
1-[5-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096494
1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 104704260
1-[5-(1,5-dimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096462
1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325629
1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660677
1-[5-(2,4-difluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096111
1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 113443207
1-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660575
5-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)-1,2,4-oxadiazole
CID 167795893

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol?
The IUPAC name of 1-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol (CID 113443214) is 1-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol.
What is the SMILES notation for 1-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol?
The canonical SMILES for 1-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol is CCCC(O)c1noc(-c2ccc(F)cc2C)n1.
What is the InChIKey of 1-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol?
The InChIKey is BKRKKUYBTYVNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-3-4-11(17)12-15-13(18-16-12)10-6-5-9(14)7-8(10)2/h5-7,11,17H,3-4H2,1-2H3.
What are the key properties of 1-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol?
1-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol has a molecular weight of 250.27 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol is sourced from PubChem (CID 113443214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).