3,5-difluoro-4-(1,2-oxazol-4-ylmethylsulfanyl)aniline

C10H8F2N2OS — CID 61360226

IUPAC3,5-difluoro-4-(1,2-oxazol-4-ylmethylsulfanyl)aniline
SMILESNc1cc(F)c(SCc2cnoc2)c(F)c1
InChIInChI=1S/C10H8F2N2OS/c11-8-1-7(13)2-9(12)10(8)16-5-6-3-14-15-4-6/h1-4H,5,13H2
InChIKeyTZGCOXHFRSYBOZ-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.83
Rot. Bonds3

About 3,5-difluoro-4-(1,2-oxazol-4-ylmethylsulfanyl)aniline

3,5-difluoro-4-(1,2-oxazol-4-ylmethylsulfanyl)aniline (PubChem CID 61360226) has the molecular formula C10H8F2N2OS and a molecular weight of 242.25 g/mol. Its IUPAC name is 3,5-difluoro-4-(1,2-oxazol-4-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(1,2-oxazol-4-ylmethylsulfanyl)aniline
PubChem CID61360226
Molecular FormulaC10H8F2N2OS
Molecular Weight242.25 g/mol
Exact Mass242.03
IUPAC Name3,5-difluoro-4-(1,2-oxazol-4-ylmethylsulfanyl)aniline
SMILESNc1cc(F)c(SCc2cnoc2)c(F)c1
InChIInChI=1S/C10H8F2N2OS/c11-8-1-7(13)2-9(12)10(8)16-5-6-3-14-15-4-6/h1-4H,5,13H2
InChIKeyTZGCOXHFRSYBOZ-UHFFFAOYSA-N
XLogP2.83
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(1,2-oxazol-4-ylmethylsulfanyl)aniline?
The IUPAC name of 3,5-difluoro-4-(1,2-oxazol-4-ylmethylsulfanyl)aniline (CID 61360226) is 3,5-difluoro-4-(1,2-oxazol-4-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3,5-difluoro-4-(1,2-oxazol-4-ylmethylsulfanyl)aniline?
The canonical SMILES for 3,5-difluoro-4-(1,2-oxazol-4-ylmethylsulfanyl)aniline is Nc1cc(F)c(SCc2cnoc2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(1,2-oxazol-4-ylmethylsulfanyl)aniline?
The InChIKey is TZGCOXHFRSYBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2OS/c11-8-1-7(13)2-9(12)10(8)16-5-6-3-14-15-4-6/h1-4H,5,13H2.
What are the key properties of 3,5-difluoro-4-(1,2-oxazol-4-ylmethylsulfanyl)aniline?
3,5-difluoro-4-(1,2-oxazol-4-ylmethylsulfanyl)aniline has a molecular weight of 242.25 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(1,2-oxazol-4-ylmethylsulfanyl)aniline is sourced from PubChem (CID 61360226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).