4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline

C11H12FN3O3S — CID 116632760

IUPAC4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC(c1noc(-c2cc(F)ccc2N)n1)S(C)(=O)=O
InChIInChI=1S/C11H12FN3O3S/c1-6(19(2,16)17)10-14-11(18-15-10)8-5-7(12)3-4-9(8)13/h3-6H,13H2,1-2H3
InChIKeyUKEBWJYKOAJRTG-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.56
Rot. Bonds3

About 4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline

4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116632760) has the molecular formula C11H12FN3O3S and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116632760
Molecular FormulaC11H12FN3O3S
Molecular Weight285.30 g/mol
Exact Mass285.06
IUPAC Name4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC(c1noc(-c2cc(F)ccc2N)n1)S(C)(=O)=O
InChIInChI=1S/C11H12FN3O3S/c1-6(19(2,16)17)10-14-11(18-15-10)8-5-7(12)3-4-9(8)13/h3-6H,13H2,1-2H3
InChIKeyUKEBWJYKOAJRTG-UHFFFAOYSA-N
XLogP1.56
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 116632760) is 4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline is CC(c1noc(-c2cc(F)ccc2N)n1)S(C)(=O)=O.
What is the InChIKey of 4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is UKEBWJYKOAJRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O3S/c1-6(19(2,16)17)10-14-11(18-15-10)8-5-7(12)3-4-9(8)13/h3-6H,13H2,1-2H3.
What are the key properties of 4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline?
4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 285.30 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116632760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).