4-chloro-5-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzene-1,3-diamine

C9H7ClFN3OS — CID 106921451

IUPAC4-chloro-5-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzene-1,3-diamine
SMILESNc1cc(N)c(Sc2ncco2)c(F)c1Cl
InChIInChI=1S/C9H7ClFN3OS/c10-6-4(12)3-5(13)8(7(6)11)16-9-14-1-2-15-9/h1-3H,12-13H2
InChIKeyFUWNWXFSSYJSFU-UHFFFAOYSA-N
MW259.69 g/mol
LogP2.78
Rot. Bonds2

About 4-chloro-5-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzene-1,3-diamine

4-chloro-5-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzene-1,3-diamine (PubChem CID 106921451) has the molecular formula C9H7ClFN3OS and a molecular weight of 259.69 g/mol. Its IUPAC name is 4-chloro-5-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzene-1,3-diamine
PubChem CID106921451
Molecular FormulaC9H7ClFN3OS
Molecular Weight259.69 g/mol
Exact Mass259.00
IUPAC Name4-chloro-5-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzene-1,3-diamine
SMILESNc1cc(N)c(Sc2ncco2)c(F)c1Cl
InChIInChI=1S/C9H7ClFN3OS/c10-6-4(12)3-5(13)8(7(6)11)16-9-14-1-2-15-9/h1-3H,12-13H2
InChIKeyFUWNWXFSSYJSFU-UHFFFAOYSA-N
XLogP2.78
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 105611411
5-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921307
3-Fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921322
4-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921375
5-Chloro-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921397
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
4-Chloro-5-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzene-1,3-diamine
CID 113893358
4-Chloro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921314

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzene-1,3-diamine?
The IUPAC name of 4-chloro-5-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzene-1,3-diamine (CID 106921451) is 4-chloro-5-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzene-1,3-diamine?
The canonical SMILES for 4-chloro-5-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzene-1,3-diamine is Nc1cc(N)c(Sc2ncco2)c(F)c1Cl.
What is the InChIKey of 4-chloro-5-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzene-1,3-diamine?
The InChIKey is FUWNWXFSSYJSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3OS/c10-6-4(12)3-5(13)8(7(6)11)16-9-14-1-2-15-9/h1-3H,12-13H2.
What are the key properties of 4-chloro-5-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzene-1,3-diamine?
4-chloro-5-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzene-1,3-diamine has a molecular weight of 259.69 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzene-1,3-diamine is sourced from PubChem (CID 106921451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).