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

C12H12ClFN2O — CID 63209997

IUPAC2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(CCCCl)o2)ccc1F
InChIInChI=1S/C12H12ClFN2O/c1-8-7-9(4-5-10(8)14)12-16-15-11(17-12)3-2-6-13/h4-5,7H,2-3,6H2,1H3
InChIKeyHXGDYYKVKXKKOZ-UHFFFAOYSA-N
MW254.69 g/mol
LogP3.36
Rot. Bonds4

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

2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 63209997) has the molecular formula C12H12ClFN2O and a molecular weight of 254.69 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole
PubChem CID63209997
Molecular FormulaC12H12ClFN2O
Molecular Weight254.69 g/mol
Exact Mass254.06
IUPAC Name2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(CCCCl)o2)ccc1F
InChIInChI=1S/C12H12ClFN2O/c1-8-7-9(4-5-10(8)14)12-16-15-11(17-12)3-2-6-13/h4-5,7H,2-3,6H2,1H3
InChIKeyHXGDYYKVKXKKOZ-UHFFFAOYSA-N
XLogP3.36
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 53.36
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

2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 43513385
N-ethyl-3-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63211469
4-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55162479
3-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 63211515
5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol
CID 43513406
2-(3-chloropropyl)-5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazole
CID 106752784
2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole
CID 55230879
3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 107952621
2-(3-chloropropyl)-5-(2,5-dimethylphenyl)-1,3,4-oxadiazole
CID 43513368
2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 39356122
2-(2-chloroethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 39347323
2-(2-chloroethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 39246914

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole (CID 63209997) is 2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole is Cc1cc(-c2nnc(CCCCl)o2)ccc1F.
What is the InChIKey of 2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is HXGDYYKVKXKKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O/c1-8-7-9(4-5-10(8)14)12-16-15-11(17-12)3-2-6-13/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole?
2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 254.69 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 63209997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).