3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole

C12H12ClFN2O2 — CID 103095464

IUPAC3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(-c2ccc(F)c(OC)c2)n1
InChIInChI=1S/C12H12ClFN2O2/c1-3-8(13)11-15-12(18-16-11)7-4-5-9(14)10(6-7)17-2/h4-6,8H,3H2,1-2H3
InChIKeyMCBRNEPMDPISJA-UHFFFAOYSA-N
MW270.69 g/mol
LogP3.57
Rot. Bonds4

About 3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole

3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 103095464) has the molecular formula C12H12ClFN2O2 and a molecular weight of 270.69 g/mol. Its IUPAC name is 3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID103095464
Molecular FormulaC12H12ClFN2O2
Molecular Weight270.69 g/mol
Exact Mass270.06
IUPAC Name3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(-c2ccc(F)c(OC)c2)n1
InChIInChI=1S/C12H12ClFN2O2/c1-3-8(13)11-15-12(18-16-11)7-4-5-9(14)10(6-7)17-2/h4-6,8H,3H2,1-2H3
InChIKeyMCBRNEPMDPISJA-UHFFFAOYSA-N
XLogP3.57
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62921233
5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095689
5-(4-bromo-2,6-difluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095497
5-(3-bromophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095340
5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095623
1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
CID 104633744
5-(4-fluoro-3-methoxyphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole
CID 136531294
5-(2-bromo-4-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095522
1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61323783
3-(1-chloropropyl)-5-(5-methylfuran-3-yl)-1,2,4-oxadiazole
CID 103095423
1-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 104704277
5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-methoxyaniline
CID 116703236

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole (CID 103095464) is 3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole is CCC(Cl)c1noc(-c2ccc(F)c(OC)c2)n1.
What is the InChIKey of 3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is MCBRNEPMDPISJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2/c1-3-8(13)11-15-12(18-16-11)7-4-5-9(14)10(6-7)17-2/h4-6,8H,3H2,1-2H3.
What are the key properties of 3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole?
3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 270.69 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103095464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).