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

C9H4Br2F7NO2S — CID 23123878

IUPAC2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyl)aniline
SMILESNc1c(Br)cc(S(=O)(=O)C(F)(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C9H4Br2F7NO2S/c10-4-1-3(2-5(11)6(4)19)22(20,21)7(12,8(13,14)15)9(16,17)18/h1-2H,19H2
InChIKeyUOZOSFRYBCKCKI-UHFFFAOYSA-N
MW483.00 g/mol
LogP4.36
Rot. Bonds2

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

2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyl)aniline (PubChem CID 23123878) has the molecular formula C9H4Br2F7NO2S and a molecular weight of 483.00 g/mol. Its IUPAC name is 2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyl)aniline.

Molecular Properties

Compound Name2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyl)aniline
PubChem CID23123878
Molecular FormulaC9H4Br2F7NO2S
Molecular Weight483.00 g/mol
Exact Mass480.82
IUPAC Name2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyl)aniline
SMILESNc1c(Br)cc(S(=O)(=O)C(F)(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C9H4Br2F7NO2S/c10-4-1-3(2-5(11)6(4)19)22(20,21)7(12,8(13,14)15)9(16,17)18/h1-2H,19H2
InChIKeyUOZOSFRYBCKCKI-UHFFFAOYSA-N
XLogP4.36
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.00
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)aniline
CID 23123884
4-amino-3-bromo-5-(trifluoromethyl)benzenesulfonyl chloride
CID 118840367
4-amino-3-bromo-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 131623214
sodium;4-amino-3,5-dibromobenzenesulfonic acid;hydride
CID 173102273
2,6-dibromo-4-ethenylsulfonylaniline
CID 70537279
2,6-dibromo-4-(trifluoromethylsulfonyl)phenol
CID 75406359
4-amino-5-bromobenzene-1,3-disulfonamide
CID 22323981
2,6-dibromo-4-(trifluoromethylsulfinyl)aniline
CID 66871917
2-(4-amino-3,5-dibromophenyl)sulfonylacetic acid
CID 11068738
2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline
CID 23123767
2,6-dibromo-4-(trifluoromethoxy)aniline
CID 2736797
4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide
CID 1125524

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyl)aniline?
The IUPAC name of 2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyl)aniline (CID 23123878) is 2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyl)aniline.
What is the SMILES notation for 2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyl)aniline?
The canonical SMILES for 2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyl)aniline is Nc1c(Br)cc(S(=O)(=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-ylsulfonyl)aniline?
The InChIKey is UOZOSFRYBCKCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2F7NO2S/c10-4-1-3(2-5(11)6(4)19)22(20,21)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-ylsulfonyl)aniline?
2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyl)aniline has a molecular weight of 483.00 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyl)aniline is sourced from PubChem (CID 23123878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).