4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline

C12H13F2N3OS — CID 65274424

IUPAC4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline
SMILESCC(C)(C)c1nsc(Oc2cc(F)c(N)cc2F)n1
InChIInChI=1S/C12H13F2N3OS/c1-12(2,3)10-16-11(19-17-10)18-9-5-6(13)8(15)4-7(9)14/h4-5H,15H2,1-3H3
InChIKeyQZGCGWHKQKSJGG-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.49
Rot. Bonds2

About 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline

4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline (PubChem CID 65274424) has the molecular formula C12H13F2N3OS and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline
PubChem CID65274424
Molecular FormulaC12H13F2N3OS
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline
SMILESCC(C)(C)c1nsc(Oc2cc(F)c(N)cc2F)n1
InChIInChI=1S/C12H13F2N3OS/c1-12(2,3)10-16-11(19-17-10)18-9-5-6(13)8(15)4-7(9)14/h4-5H,15H2,1-3H3
InChIKeyQZGCGWHKQKSJGG-UHFFFAOYSA-N
XLogP3.49
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline?
The IUPAC name of 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline (CID 65274424) is 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline.
What is the SMILES notation for 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline?
The canonical SMILES for 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline is CC(C)(C)c1nsc(Oc2cc(F)c(N)cc2F)n1.
What is the InChIKey of 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline?
The InChIKey is QZGCGWHKQKSJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3OS/c1-12(2,3)10-16-11(19-17-10)18-9-5-6(13)8(15)4-7(9)14/h4-5H,15H2,1-3H3.
What are the key properties of 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline?
4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline has a molecular weight of 285.32 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline is sourced from PubChem (CID 65274424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).