3,5-difluoro-4-(oxan-2-ylmethylsulfinyl)aniline

C12H15F2NO2S — CID 61369622

IUPAC3,5-difluoro-4-(oxan-2-ylmethylsulfinyl)aniline
SMILESNc1cc(F)c(S(=O)CC2CCCCO2)c(F)c1
InChIInChI=1S/C12H15F2NO2S/c13-10-5-8(15)6-11(14)12(10)18(16)7-9-3-1-2-4-17-9/h5-6,9H,1-4,7,15H2
InChIKeyYXWNHHLENDTAMH-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.22
Rot. Bonds3

About 3,5-difluoro-4-(oxan-2-ylmethylsulfinyl)aniline

3,5-difluoro-4-(oxan-2-ylmethylsulfinyl)aniline (PubChem CID 61369622) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is 3,5-difluoro-4-(oxan-2-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(oxan-2-ylmethylsulfinyl)aniline
PubChem CID61369622
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Name3,5-difluoro-4-(oxan-2-ylmethylsulfinyl)aniline
SMILESNc1cc(F)c(S(=O)CC2CCCCO2)c(F)c1
InChIInChI=1S/C12H15F2NO2S/c13-10-5-8(15)6-11(14)12(10)18(16)7-9-3-1-2-4-17-9/h5-6,9H,1-4,7,15H2
InChIKeyYXWNHHLENDTAMH-UHFFFAOYSA-N
XLogP2.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.22
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 3,5-difluoro-4-(oxan-2-ylmethylsulfinyl)aniline?
The IUPAC name of 3,5-difluoro-4-(oxan-2-ylmethylsulfinyl)aniline (CID 61369622) is 3,5-difluoro-4-(oxan-2-ylmethylsulfinyl)aniline.
What is the SMILES notation for 3,5-difluoro-4-(oxan-2-ylmethylsulfinyl)aniline?
The canonical SMILES for 3,5-difluoro-4-(oxan-2-ylmethylsulfinyl)aniline is Nc1cc(F)c(S(=O)CC2CCCCO2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(oxan-2-ylmethylsulfinyl)aniline?
The InChIKey is YXWNHHLENDTAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c13-10-5-8(15)6-11(14)12(10)18(16)7-9-3-1-2-4-17-9/h5-6,9H,1-4,7,15H2.
What are the key properties of 3,5-difluoro-4-(oxan-2-ylmethylsulfinyl)aniline?
3,5-difluoro-4-(oxan-2-ylmethylsulfinyl)aniline has a molecular weight of 275.32 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(oxan-2-ylmethylsulfinyl)aniline is sourced from PubChem (CID 61369622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).