2,6-dibromo-4-(pentafluoro-λ6-sulfanyl)aniline

C6H4Br2F5NS — CID 19384449

IUPAC2,6-dibromo-4-(pentafluoro-λ6-sulfanyl)aniline
SMILESNc1c(Br)cc(S(F)(F)(F)(F)F)cc1Br
InChIInChI=1S/C6H4Br2F5NS/c7-4-1-3(2-5(8)6(4)14)15(9,10,11,12)13/h1-2H,14H2
InChIKeyXGNZKDKQFLUSDJ-UHFFFAOYSA-N
MW376.97 g/mol
LogP5.45
Rot. Bonds1

About 2,6-dibromo-4-(pentafluoro-λ6-sulfanyl)aniline

2,6-dibromo-4-(pentafluoro-λ6-sulfanyl)aniline (PubChem CID 19384449) has the molecular formula C6H4Br2F5NS and a molecular weight of 376.97 g/mol. Its IUPAC name is 2,6-dibromo-4-(pentafluoro-λ6-sulfanyl)aniline.

Molecular Properties

Compound Name2,6-dibromo-4-(pentafluoro-λ6-sulfanyl)aniline
PubChem CID19384449
Molecular FormulaC6H4Br2F5NS
Molecular Weight376.97 g/mol
Exact Mass374.84
IUPAC Name2,6-dibromo-4-(pentafluoro-λ6-sulfanyl)aniline
SMILESNc1c(Br)cc(S(F)(F)(F)(F)F)cc1Br
InChIInChI=1S/C6H4Br2F5NS/c7-4-1-3(2-5(8)6(4)14)15(9,10,11,12)13/h1-2H,14H2
InChIKeyXGNZKDKQFLUSDJ-UHFFFAOYSA-N
XLogP5.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.97
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-(pentafluoro-λ6-sulfanyl)aniline?
The IUPAC name of 2,6-dibromo-4-(pentafluoro-λ6-sulfanyl)aniline (CID 19384449) is 2,6-dibromo-4-(pentafluoro-λ6-sulfanyl)aniline.
What is the SMILES notation for 2,6-dibromo-4-(pentafluoro-λ6-sulfanyl)aniline?
The canonical SMILES for 2,6-dibromo-4-(pentafluoro-λ6-sulfanyl)aniline is Nc1c(Br)cc(S(F)(F)(F)(F)F)cc1Br.
What is the InChIKey of 2,6-dibromo-4-(pentafluoro-λ6-sulfanyl)aniline?
The InChIKey is XGNZKDKQFLUSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br2F5NS/c7-4-1-3(2-5(8)6(4)14)15(9,10,11,12)13/h1-2H,14H2.
What are the key properties of 2,6-dibromo-4-(pentafluoro-λ6-sulfanyl)aniline?
2,6-dibromo-4-(pentafluoro-λ6-sulfanyl)aniline has a molecular weight of 376.97 g/mol, XLogP of 5.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(pentafluoro-λ6-sulfanyl)aniline is sourced from PubChem (CID 19384449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).