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

C9H6ClFN2OS — CID 106921397

IUPAC5-chloro-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1cc(Cl)c(F)cc1Sc1ncco1
InChIInChI=1S/C9H6ClFN2OS/c10-5-3-7(12)8(4-6(5)11)15-9-13-1-2-14-9/h1-4H,12H2
InChIKeyPCWZPXQVAHEFHJ-UHFFFAOYSA-N
MW244.68 g/mol
LogP3.20
Rot. Bonds2

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

5-chloro-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline (PubChem CID 106921397) has the molecular formula C9H6ClFN2OS and a molecular weight of 244.68 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name5-chloro-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
PubChem CID106921397
Molecular FormulaC9H6ClFN2OS
Molecular Weight244.68 g/mol
Exact Mass243.99
IUPAC Name5-chloro-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1cc(Cl)c(F)cc1Sc1ncco1
InChIInChI=1S/C9H6ClFN2OS/c10-5-3-7(12)8(4-6(5)11)15-9-13-1-2-14-9/h1-4H,12H2
InChIKeyPCWZPXQVAHEFHJ-UHFFFAOYSA-N
XLogP3.20
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 53.20
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

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
3-Fluoro-5-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921372
4-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921375
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-(1,3-oxazol-2-ylsulfanyl)benzene-1,3-diamine
CID 106921451
5-Chloro-4-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921554

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline?
The IUPAC name of 5-chloro-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline (CID 106921397) is 5-chloro-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 5-chloro-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline?
The canonical SMILES for 5-chloro-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline is Nc1cc(Cl)c(F)cc1Sc1ncco1.
What is the InChIKey of 5-chloro-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline?
The InChIKey is PCWZPXQVAHEFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN2OS/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-chloro-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline?
5-chloro-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline has a molecular weight of 244.68 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 106921397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).