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

C13H16FN3OS — CID 79141031

IUPAC4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-fluoroaniline
SMILESCCCCc1noc(CSc2ccc(N)c(F)c2)n1
InChIInChI=1S/C13H16FN3OS/c1-2-3-4-12-16-13(18-17-12)8-19-9-5-6-11(15)10(14)7-9/h5-7H,2-4,8,15H2,1H3
InChIKeyYMSHOFAAFDWDNA-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.43
Rot. Bonds6

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

4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-fluoroaniline (PubChem CID 79141031) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-fluoroaniline
PubChem CID79141031
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-fluoroaniline
SMILESCCCCc1noc(CSc2ccc(N)c(F)c2)n1
InChIInChI=1S/C13H16FN3OS/c1-2-3-4-12-16-13(18-17-12)8-19-9-5-6-11(15)10(14)7-9/h5-7H,2-4,8,15H2,1H3
InChIKeyYMSHOFAAFDWDNA-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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Related Compounds

2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43249039
5-[(4-fluorophenyl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
CID 134040236
4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridin-3-amine
CID 43299740
6-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridin-3-amine
CID 43301137
2-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline
CID 79140828
2-fluoro-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 79141636
5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine
CID 43250473
4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79141342
2-fluoro-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 79141214
4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid
CID 115382060
2-(3-butyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 79002327
2-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 107273781

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-fluoroaniline?
The IUPAC name of 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-fluoroaniline (CID 79141031) is 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-fluoroaniline?
The canonical SMILES for 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-fluoroaniline is CCCCc1noc(CSc2ccc(N)c(F)c2)n1.
What is the InChIKey of 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-fluoroaniline?
The InChIKey is YMSHOFAAFDWDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-2-3-4-12-16-13(18-17-12)8-19-9-5-6-11(15)10(14)7-9/h5-7H,2-4,8,15H2,1H3.
What are the key properties of 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-fluoroaniline?
4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-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 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-fluoroaniline is sourced from PubChem (CID 79141031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).