4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline

C13H16FN3OS — CID 107795460

IUPAC4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESCC(C)(C)SCc1noc(-c2ccc(N)cc2F)n1
InChIInChI=1S/C13H16FN3OS/c1-13(2,3)19-7-11-16-12(18-17-11)9-5-4-8(15)6-10(9)14/h4-6H,7,15H2,1-3H3
InChIKeyZXHQRWWHKPWCTA-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.49
Rot. Bonds3

About 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline

4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (PubChem CID 107795460) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
PubChem CID107795460
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESCC(C)(C)SCc1noc(-c2ccc(N)cc2F)n1
InChIInChI=1S/C13H16FN3OS/c1-13(2,3)19-7-11-16-12(18-17-11)9-5-4-8(15)6-10(9)14/h4-6H,7,15H2,1-3H3
InChIKeyZXHQRWWHKPWCTA-UHFFFAOYSA-N
XLogP3.49
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.49
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-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline
CID 65133912
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
CID 136789913
3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114002284
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 65133911
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 65133341
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904121
2-[2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 65133289
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795654
3-fluoro-4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795420
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrazol-5-amine
CID 65133960
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-amine
CID 65133735
3-fluoro-4-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136827628

Frequently Asked Questions

What is the IUPAC name of 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The IUPAC name of 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (CID 107795460) is 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.
What is the SMILES notation for 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The canonical SMILES for 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is CC(C)(C)SCc1noc(-c2ccc(N)cc2F)n1.
What is the InChIKey of 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The InChIKey is ZXHQRWWHKPWCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-13(2,3)19-7-11-16-12(18-17-11)9-5-4-8(15)6-10(9)14/h4-6H,7,15H2,1-3H3.
What are the key properties of 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline has a molecular weight of 281.36 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is sourced from PubChem (CID 107795460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).