2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine

C11H11ClFN3OS — CID 663223

IUPAC2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
SMILESNCCc1nnc(SCc2c(F)cccc2Cl)o1
InChIInChI=1S/C11H11ClFN3OS/c12-8-2-1-3-9(13)7(8)6-18-11-16-15-10(17-11)4-5-14/h1-3H,4-6,14H2
InChIKeyXOWUYKBMMXQYSC-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.66
Rot. Bonds5

About 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine

2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 663223) has the molecular formula C11H11ClFN3OS and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID663223
Molecular FormulaC11H11ClFN3OS
Molecular Weight287.75 g/mol
Exact Mass287.03
IUPAC Name2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
SMILESNCCc1nnc(SCc2c(F)cccc2Cl)o1
InChIInChI=1S/C11H11ClFN3OS/c12-8-2-1-3-9(13)7(8)6-18-11-16-15-10(17-11)4-5-14/h1-3H,4-6,14H2
InChIKeyXOWUYKBMMXQYSC-UHFFFAOYSA-N
XLogP2.66
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine (CID 663223) is 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine is NCCc1nnc(SCc2c(F)cccc2Cl)o1.
What is the InChIKey of 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is XOWUYKBMMXQYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3OS/c12-8-2-1-3-9(13)7(8)6-18-11-16-15-10(17-11)4-5-14/h1-3H,4-6,14H2.
What are the key properties of 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 287.75 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 663223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).