2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline

C13H16FN3OS — CID 43303998

IUPAC2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline
SMILESCCCCc1noc(CSc2ccc(F)cc2N)n1
InChIInChI=1S/C13H16FN3OS/c1-2-3-4-12-16-13(18-17-12)8-19-11-6-5-9(14)7-10(11)15/h5-7H,2-4,8,15H2,1H3
InChIKeyUNDJLDYPQIOXNA-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.43
Rot. Bonds6

About 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline

2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline (PubChem CID 43303998) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline
PubChem CID43303998
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline
SMILESCCCCc1noc(CSc2ccc(F)cc2N)n1
InChIInChI=1S/C13H16FN3OS/c1-2-3-4-12-16-13(18-17-12)8-19-11-6-5-9(14)7-10(11)15/h5-7H,2-4,8,15H2,1H3
InChIKeyUNDJLDYPQIOXNA-UHFFFAOYSA-N
XLogP3.43
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.43
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 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline?
The IUPAC name of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline (CID 43303998) is 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline?
The canonical SMILES for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline is CCCCc1noc(CSc2ccc(F)cc2N)n1.
What is the InChIKey of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline?
The InChIKey is UNDJLDYPQIOXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-2-3-4-12-16-13(18-17-12)8-19-11-6-5-9(14)7-10(11)15/h5-7H,2-4,8,15H2,1H3.
What are the key properties of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline?
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline has a molecular weight of 281.36 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline is sourced from PubChem (CID 43303998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).