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

C13H16FN3OS — CID 43303488

IUPAC3-fluoro-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
SMILESCC(C)Cc1nc(CSc2ccc(N)cc2F)no1
InChIInChI=1S/C13H16FN3OS/c1-8(2)5-13-16-12(17-18-13)7-19-11-4-3-9(15)6-10(11)14/h3-4,6,8H,5,7,15H2,1-2H3
InChIKeyDLQXCKMKZBVARV-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.28
Rot. Bonds5

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

3-fluoro-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline (PubChem CID 43303488) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-fluoro-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
PubChem CID43303488
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name3-fluoro-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
SMILESCC(C)Cc1nc(CSc2ccc(N)cc2F)no1
InChIInChI=1S/C13H16FN3OS/c1-8(2)5-13-16-12(17-18-13)7-19-11-4-3-9(15)6-10(11)14/h3-4,6,8H,5,7,15H2,1-2H3
InChIKeyDLQXCKMKZBVARV-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline (CID 43303488) is 3-fluoro-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline is CC(C)Cc1nc(CSc2ccc(N)cc2F)no1.
What is the InChIKey of 3-fluoro-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The InChIKey is DLQXCKMKZBVARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-8(2)5-13-16-12(17-18-13)7-19-11-4-3-9(15)6-10(11)14/h3-4,6,8H,5,7,15H2,1-2H3.
What are the key properties of 3-fluoro-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
3-fluoro-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline has a molecular weight of 281.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline is sourced from PubChem (CID 43303488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).