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

C9H6BrFN2OS — CID 106921332

IUPAC5-bromo-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1cc(Br)c(F)cc1Sc1ncco1
InChIInChI=1S/C9H6BrFN2OS/c10-5-3-7(12)8(4-6(5)11)15-9-13-1-2-14-9/h1-4H,12H2
InChIKeyRBPBLXLSEPDGHA-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.31
Rot. Bonds2

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

5-bromo-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline (PubChem CID 106921332) has the molecular formula C9H6BrFN2OS and a molecular weight of 289.13 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
PubChem CID106921332
Molecular FormulaC9H6BrFN2OS
Molecular Weight289.13 g/mol
Exact Mass287.94
IUPAC Name5-bromo-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1cc(Br)c(F)cc1Sc1ncco1
InChIInChI=1S/C9H6BrFN2OS/c10-5-3-7(12)8(4-6(5)11)15-9-13-1-2-14-9/h1-4H,12H2
InChIKeyRBPBLXLSEPDGHA-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'}

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Related Compounds

5-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921307
3-Fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921322
3-Fluoro-5-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921372
4-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921375
4-Bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921409
3,4-Difluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921418
2-Fluoro-6-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921440
3,5-Difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921442
4-Fluoro-5-iodo-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921445
2,4-Difluoro-6-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921449
5-Bromo-4-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921491
2-(4-Bromo-2-nitrophenyl)sulfanyl-1,3-oxazole
CID 106898498

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline?
The IUPAC name of 5-bromo-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline (CID 106921332) is 5-bromo-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline is Nc1cc(Br)c(F)cc1Sc1ncco1.
What is the InChIKey of 5-bromo-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline?
The InChIKey is RBPBLXLSEPDGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN2OS/c10-5-3-7(12)8(4-6(5)11)15-9-13-1-2-14-9/h1-4H,12H2.
What are the key properties of 5-bromo-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline?
5-bromo-4-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 5-bromo-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 106921332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).