2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline

C9H4Br2F7NS — CID 23123765

IUPAC2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline
SMILESNc1c(Br)cc(SC(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C9H4Br2F7NS/c10-4-1-3(2-5(11)6(4)19)20-9(17,18)7(12,13)8(14,15)16/h1-2H,19H2
InChIKeyLZOQOGGSFYEUPY-UHFFFAOYSA-N
MW451.00 g/mol
LogP5.68
Rot. Bonds3

About 2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline

2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline (PubChem CID 23123765) has the molecular formula C9H4Br2F7NS and a molecular weight of 451.00 g/mol. Its IUPAC name is 2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline.

Molecular Properties

Compound Name2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline
PubChem CID23123765
Molecular FormulaC9H4Br2F7NS
Molecular Weight451.00 g/mol
Exact Mass448.83
IUPAC Name2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline
SMILESNc1c(Br)cc(SC(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C9H4Br2F7NS/c10-4-1-3(2-5(11)6(4)19)20-9(17,18)7(12,13)8(14,15)16/h1-2H,19H2
InChIKeyLZOQOGGSFYEUPY-UHFFFAOYSA-N
XLogP5.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.00
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline?
The IUPAC name of 2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline (CID 23123765) is 2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline.
What is the SMILES notation for 2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline?
The canonical SMILES for 2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline is Nc1c(Br)cc(SC(F)(F)C(F)(F)C(F)(F)F)cc1Br.
What is the InChIKey of 2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline?
The InChIKey is LZOQOGGSFYEUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2F7NS/c10-4-1-3(2-5(11)6(4)19)20-9(17,18)7(12,13)8(14,15)16/h1-2H,19H2.
What are the key properties of 2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline?
2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline has a molecular weight of 451.00 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline is sourced from PubChem (CID 23123765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).