3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole

C13H14ClFN2O — CID 103095850

IUPAC3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2ccc(C)cc2F)n1
InChIInChI=1S/C13H14ClFN2O/c1-3-4-10(14)12-16-13(18-17-12)9-6-5-8(2)7-11(9)15/h5-7,10H,3-4H2,1-2H3
InChIKeyLDRGJPVUUJRWJT-UHFFFAOYSA-N
MW268.72 g/mol
LogP4.26
Rot. Bonds4

About 3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole

3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 103095850) has the molecular formula C13H14ClFN2O and a molecular weight of 268.72 g/mol. Its IUPAC name is 3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole
PubChem CID103095850
Molecular FormulaC13H14ClFN2O
Molecular Weight268.72 g/mol
Exact Mass268.08
IUPAC Name3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2ccc(C)cc2F)n1
InChIInChI=1S/C13H14ClFN2O/c1-3-4-10(14)12-16-13(18-17-12)9-6-5-8(2)7-11(9)15/h5-7,10H,3-4H2,1-2H3
InChIKeyLDRGJPVUUJRWJT-UHFFFAOYSA-N
XLogP4.26
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096579
3-(1-chlorobutyl)-5-(1,5-dimethylpyrazol-4-yl)-1,2,4-oxadiazole
CID 103096002
3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole
CID 103096084
3-(1-chloroethyl)-5-(2,4-difluorophenyl)-1,2,4-oxadiazole
CID 102661245
5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 112742049
3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
CID 103095840
1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62509633
3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole
CID 103095861
3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole
CID 103095933
5-(2-bromo-4-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095522
3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 103095783
3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole
CID 103119661

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole (CID 103095850) is 3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole is CCCC(Cl)c1noc(-c2ccc(C)cc2F)n1.
What is the InChIKey of 3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is LDRGJPVUUJRWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O/c1-3-4-10(14)12-16-13(18-17-12)9-6-5-8(2)7-11(9)15/h5-7,10H,3-4H2,1-2H3.
What are the key properties of 3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole?
3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 268.72 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103095850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).