2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline

C9H4Br2F7NOS — CID 23123784

IUPAC2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline
SMILESNc1c(Br)cc(S(=O)C(F)(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C9H4Br2F7NOS/c10-4-1-3(2-5(11)6(4)19)21(20)7(12,8(13,14)15)9(16,17)18/h1-2H,19H2
InChIKeyOZMKJVROLLZCDC-UHFFFAOYSA-N
MW467.00 g/mol
LogP4.69
Rot. Bonds2

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

2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline (PubChem CID 23123784) has the molecular formula C9H4Br2F7NOS and a molecular weight of 467.00 g/mol. Its IUPAC name is 2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline.

Molecular Properties

Compound Name2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline
PubChem CID23123784
Molecular FormulaC9H4Br2F7NOS
Molecular Weight467.00 g/mol
Exact Mass464.83
IUPAC Name2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline
SMILESNc1c(Br)cc(S(=O)C(F)(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C9H4Br2F7NOS/c10-4-1-3(2-5(11)6(4)19)21(20)7(12,8(13,14)15)9(16,17)18/h1-2H,19H2
InChIKeyOZMKJVROLLZCDC-UHFFFAOYSA-N
XLogP4.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-Bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline
CID 23123788
2,6-Dibromo-4-(1,1,2,2,2-pentafluoroethylsulfinyl)aniline
CID 23123789

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline?
The IUPAC name of 2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline (CID 23123784) is 2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline.
What is the SMILES notation for 2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline?
The canonical SMILES for 2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline is Nc1c(Br)cc(S(=O)C(F)(C(F)(F)F)C(F)(F)F)cc1Br.
What is the InChIKey of 2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline?
The InChIKey is OZMKJVROLLZCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2F7NOS/c10-4-1-3(2-5(11)6(4)19)21(20)7(12,8(13,14)15)9(16,17)18/h1-2H,19H2.
What are the key properties of 2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline?
2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline has a molecular weight of 467.00 g/mol, XLogP of 4.69, 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-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline is sourced from PubChem (CID 23123784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).