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

C13H16FN3OS — CID 55240851

IUPAC1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)ccc1Sc1nnc(C)o1
InChIInChI=1S/C13H16FN3OS/c1-3-11(15)7-9-6-10(14)4-5-12(9)19-13-17-16-8(2)18-13/h4-6,11H,3,7,15H2,1-2H3
InChIKeyWLJLNJMBNLVLMI-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.95
Rot. Bonds5

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

1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]butan-2-amine (PubChem CID 55240851) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]butan-2-amine
PubChem CID55240851
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)ccc1Sc1nnc(C)o1
InChIInChI=1S/C13H16FN3OS/c1-3-11(15)7-9-6-10(14)4-5-12(9)19-13-17-16-8(2)18-13/h4-6,11H,3,7,15H2,1-2H3
InChIKeyWLJLNJMBNLVLMI-UHFFFAOYSA-N
XLogP2.95
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]butan-2-amine?
The IUPAC name of 1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]butan-2-amine (CID 55240851) is 1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]butan-2-amine?
The canonical SMILES for 1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]butan-2-amine is CCC(N)Cc1cc(F)ccc1Sc1nnc(C)o1.
What is the InChIKey of 1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]butan-2-amine?
The InChIKey is WLJLNJMBNLVLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-3-11(15)7-9-6-10(14)4-5-12(9)19-13-17-16-8(2)18-13/h4-6,11H,3,7,15H2,1-2H3.
What are the key properties of 1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]butan-2-amine?
1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]butan-2-amine has a molecular weight of 281.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]butan-2-amine is sourced from PubChem (CID 55240851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).