1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine

C13H16FN3O3S — CID 81261314

IUPAC1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine
SMILESCc1cc(F)ccc1-c1noc(C(N)CCS(C)(=O)=O)n1
InChIInChI=1S/C13H16FN3O3S/c1-8-7-9(14)3-4-10(8)12-16-13(20-17-12)11(15)5-6-21(2,18)19/h3-4,7,11H,5-6,15H2,1-2H3
InChIKeyHDNHEYLXICONQU-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.62
Rot. Bonds5

About 1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine

1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine (PubChem CID 81261314) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine
PubChem CID81261314
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine
SMILESCc1cc(F)ccc1-c1noc(C(N)CCS(C)(=O)=O)n1
InChIInChI=1S/C13H16FN3O3S/c1-8-7-9(14)3-4-10(8)12-16-13(20-17-12)11(15)5-6-21(2,18)19/h3-4,7,11H,5-6,15H2,1-2H3
InChIKeyHDNHEYLXICONQU-UHFFFAOYSA-N
XLogP1.62
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine (CID 81261314) is 1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine is Cc1cc(F)ccc1-c1noc(C(N)CCS(C)(=O)=O)n1.
What is the InChIKey of 1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine?
The InChIKey is HDNHEYLXICONQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-8-7-9(14)3-4-10(8)12-16-13(20-17-12)11(15)5-6-21(2,18)19/h3-4,7,11H,5-6,15H2,1-2H3.
What are the key properties of 1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine?
1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine has a molecular weight of 313.35 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 81261314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).