2,6-dibromo-4-(1,1,2,2,2-pentafluoroethylsulfinyl)aniline

C8H4Br2F5NOS — CID 23123789

IUPAC2,6-dibromo-4-(1,1,2,2,2-pentafluoroethylsulfinyl)aniline
SMILESNc1c(Br)cc(S(=O)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C8H4Br2F5NOS/c9-4-1-3(2-5(10)6(4)16)18(17)8(14,15)7(11,12)13/h1-2H,16H2
InChIKeyGVEXVTPWSFOPNU-UHFFFAOYSA-N
MW416.99 g/mol
LogP4.06
Rot. Bonds2

About 2,6-dibromo-4-(1,1,2,2,2-pentafluoroethylsulfinyl)aniline

2,6-dibromo-4-(1,1,2,2,2-pentafluoroethylsulfinyl)aniline (PubChem CID 23123789) has the molecular formula C8H4Br2F5NOS and a molecular weight of 416.99 g/mol. Its IUPAC name is 2,6-dibromo-4-(1,1,2,2,2-pentafluoroethylsulfinyl)aniline.

Molecular Properties

Compound Name2,6-dibromo-4-(1,1,2,2,2-pentafluoroethylsulfinyl)aniline
PubChem CID23123789
Molecular FormulaC8H4Br2F5NOS
Molecular Weight416.99 g/mol
Exact Mass414.83
IUPAC Name2,6-dibromo-4-(1,1,2,2,2-pentafluoroethylsulfinyl)aniline
SMILESNc1c(Br)cc(S(=O)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C8H4Br2F5NOS/c9-4-1-3(2-5(10)6(4)16)18(17)8(14,15)7(11,12)13/h1-2H,16H2
InChIKeyGVEXVTPWSFOPNU-UHFFFAOYSA-N
XLogP4.06
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.99
LogP ≤ 54.06
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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Related Compounds

1,1,1,3,3,3-Hexafluoroisopropyl 4-amino-3,5-dibromobenzenesulfonate
CID 4658506
2-Bromo-4-(trifluoromethanesulfonyl)aniline
CID 53424367
2,4-Dibromo-6-(difluoromethanesulfonyl)aniline
CID 13218913
2-Bromo-4-[(trifluoromethyl)thio]aniline
CID 19261626
2,6-Dibromo-4-(pentafluoro-lambda6-sulfanyl)aniline
CID 19384449
2,6-Dibromo-4-methylsulfonylaniline
CID 19774003
4-Amino-3,5-dibromobenzene-1-sulfonyl fluoride
CID 21835098
2,6-Dibromo-4-(1,1,2,2,2-pentafluoroethylsulfanyl)aniline
CID 23123744
2,6-Dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline
CID 23123765
2,6-Dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)aniline
CID 23123770
2,6-Dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline
CID 23123784
2-Bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline
CID 23123788

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-(1,1,2,2,2-pentafluoroethylsulfinyl)aniline?
The IUPAC name of 2,6-dibromo-4-(1,1,2,2,2-pentafluoroethylsulfinyl)aniline (CID 23123789) is 2,6-dibromo-4-(1,1,2,2,2-pentafluoroethylsulfinyl)aniline.
What is the SMILES notation for 2,6-dibromo-4-(1,1,2,2,2-pentafluoroethylsulfinyl)aniline?
The canonical SMILES for 2,6-dibromo-4-(1,1,2,2,2-pentafluoroethylsulfinyl)aniline is Nc1c(Br)cc(S(=O)C(F)(F)C(F)(F)F)cc1Br.
What is the InChIKey of 2,6-dibromo-4-(1,1,2,2,2-pentafluoroethylsulfinyl)aniline?
The InChIKey is GVEXVTPWSFOPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2F5NOS/c9-4-1-3(2-5(10)6(4)16)18(17)8(14,15)7(11,12)13/h1-2H,16H2.
What are the key properties of 2,6-dibromo-4-(1,1,2,2,2-pentafluoroethylsulfinyl)aniline?
2,6-dibromo-4-(1,1,2,2,2-pentafluoroethylsulfinyl)aniline has a molecular weight of 416.99 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(1,1,2,2,2-pentafluoroethylsulfinyl)aniline is sourced from PubChem (CID 23123789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).