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

C12H13BrFN3OS — CID 103483732

IUPAC5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline
SMILESCC(C)(C)c1nsc(Oc2cc(F)c(Br)cc2N)n1
InChIInChI=1S/C12H13BrFN3OS/c1-12(2,3)10-16-11(19-17-10)18-9-5-7(14)6(13)4-8(9)15/h4-5H,15H2,1-3H3
InChIKeyWXPIBFGOTKBDNP-UHFFFAOYSA-N
MW346.23 g/mol
LogP4.11
Rot. Bonds2

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

5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline (PubChem CID 103483732) has the molecular formula C12H13BrFN3OS and a molecular weight of 346.23 g/mol. Its IUPAC name is 5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline.

Molecular Properties

Compound Name5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline
PubChem CID103483732
Molecular FormulaC12H13BrFN3OS
Molecular Weight346.23 g/mol
Exact Mass344.99
IUPAC Name5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline
SMILESCC(C)(C)c1nsc(Oc2cc(F)c(Br)cc2N)n1
InChIInChI=1S/C12H13BrFN3OS/c1-12(2,3)10-16-11(19-17-10)18-9-5-7(14)6(13)4-8(9)15/h4-5H,15H2,1-3H3
InChIKeyWXPIBFGOTKBDNP-UHFFFAOYSA-N
XLogP4.11
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 54.11
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

5-bromo-4-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]aniline
CID 103483695
4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline
CID 65274424
5-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline
CID 103483696
5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole
CID 83231630
5-bromo-4-fluoro-2-(1,3-thiazol-2-yloxy)aniline
CID 103483890
3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chloroaniline
CID 65273738
5-bromo-2-[(5-tert-butyl-2-pyridinyl)oxy]-4-fluoroaniline
CID 107875013
3-tert-butyl-5-[(2-fluoro-3-pyridinyl)oxy]-1,2,4-thiadiazole
CID 133494378
5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline
CID 66111747
5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline
CID 66111165
8-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]quinolin-5-amine
CID 65274127
3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]naphthalen-2-ol
CID 65274814

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline?
The IUPAC name of 5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline (CID 103483732) is 5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline.
What is the SMILES notation for 5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline?
The canonical SMILES for 5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline is CC(C)(C)c1nsc(Oc2cc(F)c(Br)cc2N)n1.
What is the InChIKey of 5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline?
The InChIKey is WXPIBFGOTKBDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3OS/c1-12(2,3)10-16-11(19-17-10)18-9-5-7(14)6(13)4-8(9)15/h4-5H,15H2,1-3H3.
What are the key properties of 5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline?
5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline has a molecular weight of 346.23 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline is sourced from PubChem (CID 103483732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).