2-[(2-chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole

C12H11Cl2FN2O — CID 59395632

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole
SMILESFc1ccc(Cc2nnc(CCCCl)o2)c(Cl)c1
InChIInChI=1S/C12H11Cl2FN2O/c13-5-1-2-11-16-17-12(18-11)6-8-3-4-9(15)7-10(8)14/h3-4,7H,1-2,5-6H2
InChIKeyHMECBJZDMWRPPO-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.62
Rot. Bonds5

About 2-[(2-chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole

2-[(2-chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole (PubChem CID 59395632) has the molecular formula C12H11Cl2FN2O and a molecular weight of 289.14 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole
PubChem CID59395632
Molecular FormulaC12H11Cl2FN2O
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole
SMILESFc1ccc(Cc2nnc(CCCCl)o2)c(Cl)c1
InChIInChI=1S/C12H11Cl2FN2O/c13-5-1-2-11-16-17-12(18-11)6-8-3-4-9(15)7-10(8)14/h3-4,7H,1-2,5-6H2
InChIKeyHMECBJZDMWRPPO-UHFFFAOYSA-N
XLogP3.62
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole (CID 59395632) is 2-[(2-chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole is Fc1ccc(Cc2nnc(CCCCl)o2)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole?
The InChIKey is HMECBJZDMWRPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN2O/c13-5-1-2-11-16-17-12(18-11)6-8-3-4-9(15)7-10(8)14/h3-4,7H,1-2,5-6H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole?
2-[(2-chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole has a molecular weight of 289.14 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 59395632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).