1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine

C11H12FN3OS — CID 55053395

IUPAC1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nnc(Sc2cccc(F)c2C(C)N)o1
InChIInChI=1S/C11H12FN3OS/c1-6(13)10-8(12)4-3-5-9(10)17-11-15-14-7(2)16-11/h3-6H,13H2,1-2H3
InChIKeyXFUAXKWOYOTEJJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.69
Rot. Bonds3

About 1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine

1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine (PubChem CID 55053395) has the molecular formula C11H12FN3OS and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine
PubChem CID55053395
Molecular FormulaC11H12FN3OS
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Name1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nnc(Sc2cccc(F)c2C(C)N)o1
InChIInChI=1S/C11H12FN3OS/c1-6(13)10-8(12)4-3-5-9(10)17-11-15-14-7(2)16-11/h3-6H,13H2,1-2H3
InChIKeyXFUAXKWOYOTEJJ-UHFFFAOYSA-N
XLogP2.69
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine (CID 55053395) is 1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine is Cc1nnc(Sc2cccc(F)c2C(C)N)o1.
What is the InChIKey of 1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is XFUAXKWOYOTEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3OS/c1-6(13)10-8(12)4-3-5-9(10)17-11-15-14-7(2)16-11/h3-6H,13H2,1-2H3.
What are the key properties of 1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine?
1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 253.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 55053395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).