5-[1-(3,4-dichlorophenoxy)ethyl]-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine

C16H12Cl2FN3O2 — CID 86766152

IUPAC5-[1-(3,4-dichlorophenoxy)ethyl]-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Oc1ccc(Cl)c(Cl)c1)c1nnc(Nc2ccc(F)cc2)o1
InChIInChI=1S/C16H12Cl2FN3O2/c1-9(23-12-6-7-13(17)14(18)8-12)15-21-22-16(24-15)20-11-4-2-10(19)3-5-11/h2-9H,1H3,(H,20,22)
InChIKeyMPJAVEPDLMYJRR-UHFFFAOYSA-N
MW368.20 g/mol
LogP5.40
Rot. Bonds5

About 5-[1-(3,4-dichlorophenoxy)ethyl]-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine

5-[1-(3,4-dichlorophenoxy)ethyl]-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 86766152) has the molecular formula C16H12Cl2FN3O2 and a molecular weight of 368.20 g/mol. Its IUPAC name is 5-[1-(3,4-dichlorophenoxy)ethyl]-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[1-(3,4-dichlorophenoxy)ethyl]-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine
PubChem CID86766152
Molecular FormulaC16H12Cl2FN3O2
Molecular Weight368.20 g/mol
Exact Mass367.03
IUPAC Name5-[1-(3,4-dichlorophenoxy)ethyl]-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Oc1ccc(Cl)c(Cl)c1)c1nnc(Nc2ccc(F)cc2)o1
InChIInChI=1S/C16H12Cl2FN3O2/c1-9(23-12-6-7-13(17)14(18)8-12)15-21-22-16(24-15)20-11-4-2-10(19)3-5-11/h2-9H,1H3,(H,20,22)
InChIKeyMPJAVEPDLMYJRR-UHFFFAOYSA-N
XLogP5.40
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.20
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dichlorophenoxy)ethyl]-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[1-(3,4-dichlorophenoxy)ethyl]-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine (CID 86766152) is 5-[1-(3,4-dichlorophenoxy)ethyl]-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[1-(3,4-dichlorophenoxy)ethyl]-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[1-(3,4-dichlorophenoxy)ethyl]-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine is CC(Oc1ccc(Cl)c(Cl)c1)c1nnc(Nc2ccc(F)cc2)o1.
What is the InChIKey of 5-[1-(3,4-dichlorophenoxy)ethyl]-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is MPJAVEPDLMYJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FN3O2/c1-9(23-12-6-7-13(17)14(18)8-12)15-21-22-16(24-15)20-11-4-2-10(19)3-5-11/h2-9H,1H3,(H,20,22).
What are the key properties of 5-[1-(3,4-dichlorophenoxy)ethyl]-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine?
5-[1-(3,4-dichlorophenoxy)ethyl]-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 368.20 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dichlorophenoxy)ethyl]-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 86766152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).