2,4-difluoro-6-(oxetan-3-ylsulfanyl)aniline

C9H9F2NOS — CID 115507652

IUPAC2,4-difluoro-6-(oxetan-3-ylsulfanyl)aniline
SMILESNc1c(F)cc(F)cc1SC1COC1
InChIInChI=1S/C9H9F2NOS/c10-5-1-7(11)9(12)8(2-5)14-6-3-13-4-6/h1-2,6H,3-4,12H2
InChIKeyIPSFRBYLMGTLON-UHFFFAOYSA-N
MW217.24 g/mol
LogP2.04
Rot. Bonds2

About 2,4-difluoro-6-(oxetan-3-ylsulfanyl)aniline

2,4-difluoro-6-(oxetan-3-ylsulfanyl)aniline (PubChem CID 115507652) has the molecular formula C9H9F2NOS and a molecular weight of 217.24 g/mol. Its IUPAC name is 2,4-difluoro-6-(oxetan-3-ylsulfanyl)aniline.

Molecular Properties

Compound Name2,4-difluoro-6-(oxetan-3-ylsulfanyl)aniline
PubChem CID115507652
Molecular FormulaC9H9F2NOS
Molecular Weight217.24 g/mol
Exact Mass217.04
IUPAC Name2,4-difluoro-6-(oxetan-3-ylsulfanyl)aniline
SMILESNc1c(F)cc(F)cc1SC1COC1
InChIInChI=1S/C9H9F2NOS/c10-5-1-7(11)9(12)8(2-5)14-6-3-13-4-6/h1-2,6H,3-4,12H2
InChIKeyIPSFRBYLMGTLON-UHFFFAOYSA-N
XLogP2.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-6-(oxetan-3-ylsulfanyl)aniline?
The IUPAC name of 2,4-difluoro-6-(oxetan-3-ylsulfanyl)aniline (CID 115507652) is 2,4-difluoro-6-(oxetan-3-ylsulfanyl)aniline.
What is the SMILES notation for 2,4-difluoro-6-(oxetan-3-ylsulfanyl)aniline?
The canonical SMILES for 2,4-difluoro-6-(oxetan-3-ylsulfanyl)aniline is Nc1c(F)cc(F)cc1SC1COC1.
What is the InChIKey of 2,4-difluoro-6-(oxetan-3-ylsulfanyl)aniline?
The InChIKey is IPSFRBYLMGTLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NOS/c10-5-1-7(11)9(12)8(2-5)14-6-3-13-4-6/h1-2,6H,3-4,12H2.
What are the key properties of 2,4-difluoro-6-(oxetan-3-ylsulfanyl)aniline?
2,4-difluoro-6-(oxetan-3-ylsulfanyl)aniline has a molecular weight of 217.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-6-(oxetan-3-ylsulfanyl)aniline is sourced from PubChem (CID 115507652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).