1-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine

C11H11BrFN3OS — CID 43841928

IUPAC1-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCC(N)c1nnc(SCc2ccc(Br)cc2F)o1
InChIInChI=1S/C11H11BrFN3OS/c1-6(14)10-15-16-11(17-10)18-5-7-2-3-8(12)4-9(7)13/h2-4,6H,5,14H2,1H3
InChIKeyWNCJRWRILHNDLJ-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.28
Rot. Bonds4

About 1-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine

1-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 43841928) has the molecular formula C11H11BrFN3OS and a molecular weight of 332.20 g/mol. Its IUPAC name is 1-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID43841928
Molecular FormulaC11H11BrFN3OS
Molecular Weight332.20 g/mol
Exact Mass330.98
IUPAC Name1-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCC(N)c1nnc(SCc2ccc(Br)cc2F)o1
InChIInChI=1S/C11H11BrFN3OS/c1-6(14)10-15-16-11(17-10)18-5-7-2-3-8(12)4-9(7)13/h2-4,6H,5,14H2,1H3
InChIKeyWNCJRWRILHNDLJ-UHFFFAOYSA-N
XLogP3.28
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of 1-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine (CID 43841928) is 1-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for 1-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for 1-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine is CC(N)c1nnc(SCc2ccc(Br)cc2F)o1.
What is the InChIKey of 1-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is WNCJRWRILHNDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3OS/c1-6(14)10-15-16-11(17-10)18-5-7-2-3-8(12)4-9(7)13/h2-4,6H,5,14H2,1H3.
What are the key properties of 1-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
1-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 332.20 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 43841928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).