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

C10H4Br2F9NO2S — CID 23123884

IUPAC2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)aniline
SMILESNc1c(Br)cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C10H4Br2F9NO2S/c11-4-1-3(2-5(12)6(4)22)25(23,24)10(20,21)8(15,16)7(13,14)9(17,18)19/h1-2H,22H2
InChIKeySODCKWVTISXYRR-UHFFFAOYSA-N
MW533.00 g/mol
LogP4.99
Rot. Bonds4

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

2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)aniline (PubChem CID 23123884) has the molecular formula C10H4Br2F9NO2S and a molecular weight of 533.00 g/mol. Its IUPAC name is 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)aniline.

Molecular Properties

Compound Name2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)aniline
PubChem CID23123884
Molecular FormulaC10H4Br2F9NO2S
Molecular Weight533.00 g/mol
Exact Mass530.82
IUPAC Name2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)aniline
SMILESNc1c(Br)cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C10H4Br2F9NO2S/c11-4-1-3(2-5(12)6(4)22)25(23,24)10(20,21)8(15,16)7(13,14)9(17,18)19/h1-2H,22H2
InChIKeySODCKWVTISXYRR-UHFFFAOYSA-N
XLogP4.99
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.00
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)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

4-Amino-3,5-dibromobenzenesulfonamide
CID 3084733
4-Amino-3-bromo-5-fluorobenzene-1-sulfonamide
CID 10869299
3,5-dibromosulfanilic acid sodium salt
CID 71311278
4-Amino-3,5-dibromobenzenesulfonic acid
CID 5173465
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
2,6-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

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)aniline?
The IUPAC name of 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)aniline (CID 23123884) is 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)aniline.
What is the SMILES notation for 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)aniline?
The canonical SMILES for 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)aniline is Nc1c(Br)cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Br.
What is the InChIKey of 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)aniline?
The InChIKey is SODCKWVTISXYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Br2F9NO2S/c11-4-1-3(2-5(12)6(4)22)25(23,24)10(20,21)8(15,16)7(13,14)9(17,18)19/h1-2H,22H2.
What are the key properties of 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)aniline?
2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)aniline has a molecular weight of 533.00 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)aniline is sourced from PubChem (CID 23123884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).