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

C11H11BrFN3OS — CID 43841930

IUPAC2-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
SMILESNCCc1nnc(SCc2ccc(Br)cc2F)o1
InChIInChI=1S/C11H11BrFN3OS/c12-8-2-1-7(9(13)5-8)6-18-11-16-15-10(17-11)3-4-14/h1-2,5H,3-4,6,14H2
InChIKeyMRFYPXQNBWRUDH-UHFFFAOYSA-N
MW332.20 g/mol
LogP2.76
Rot. Bonds5

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

2-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 43841930) has the molecular formula C11H11BrFN3OS and a molecular weight of 332.20 g/mol. Its IUPAC name is 2-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID43841930
Molecular FormulaC11H11BrFN3OS
Molecular Weight332.20 g/mol
Exact Mass330.98
IUPAC Name2-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
SMILESNCCc1nnc(SCc2ccc(Br)cc2F)o1
InChIInChI=1S/C11H11BrFN3OS/c12-8-2-1-7(9(13)5-8)6-18-11-16-15-10(17-11)3-4-14/h1-2,5H,3-4,6,14H2
InChIKeyMRFYPXQNBWRUDH-UHFFFAOYSA-N
XLogP2.76
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine (CID 43841930) is 2-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine is NCCc1nnc(SCc2ccc(Br)cc2F)o1.
What is the InChIKey of 2-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is MRFYPXQNBWRUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3OS/c12-8-2-1-7(9(13)5-8)6-18-11-16-15-10(17-11)3-4-14/h1-2,5H,3-4,6,14H2.
What are the key properties of 2-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
2-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 332.20 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 43841930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).