4-bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline

C9H6BrFN2OS — CID 106921409

IUPAC4-bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1cc(F)c(Br)cc1Sc1ncco1
InChIInChI=1S/C9H6BrFN2OS/c10-5-3-8(7(12)4-6(5)11)15-9-13-1-2-14-9/h1-4H,12H2
InChIKeyNWVAVAIXUGNOAI-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.31
Rot. Bonds2

About 4-bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline

4-bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline (PubChem CID 106921409) has the molecular formula C9H6BrFN2OS and a molecular weight of 289.13 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
PubChem CID106921409
Molecular FormulaC9H6BrFN2OS
Molecular Weight289.13 g/mol
Exact Mass287.94
IUPAC Name4-bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1cc(F)c(Br)cc1Sc1ncco1
InChIInChI=1S/C9H6BrFN2OS/c10-5-3-8(7(12)4-6(5)11)15-9-13-1-2-14-9/h1-4H,12H2
InChIKeyNWVAVAIXUGNOAI-UHFFFAOYSA-N
XLogP3.31
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline?
The IUPAC name of 4-bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline (CID 106921409) is 4-bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline?
The canonical SMILES for 4-bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline is Nc1cc(F)c(Br)cc1Sc1ncco1.
What is the InChIKey of 4-bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline?
The InChIKey is NWVAVAIXUGNOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN2OS/c10-5-3-8(7(12)4-6(5)11)15-9-13-1-2-14-9/h1-4H,12H2.
What are the key properties of 4-bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline?
4-bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline has a molecular weight of 289.13 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 106921409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).