3-bromo-4-(difluoromethylsulfonyl)aniline

C7H6BrF2NO2S — CID 82833642

IUPAC3-bromo-4-(difluoromethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)C(F)F)c(Br)c1
InChIInChI=1S/C7H6BrF2NO2S/c8-5-3-4(11)1-2-6(5)14(12,13)7(9)10/h1-3,7H,11H2
InChIKeySJMXRGBXYSYPMT-UHFFFAOYSA-N
MW286.10 g/mol
LogP2.03
Rot. Bonds2

About 3-bromo-4-(difluoromethylsulfonyl)aniline

3-bromo-4-(difluoromethylsulfonyl)aniline (PubChem CID 82833642) has the molecular formula C7H6BrF2NO2S and a molecular weight of 286.10 g/mol. Its IUPAC name is 3-bromo-4-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(difluoromethylsulfonyl)aniline
PubChem CID82833642
Molecular FormulaC7H6BrF2NO2S
Molecular Weight286.10 g/mol
Exact Mass284.93
IUPAC Name3-bromo-4-(difluoromethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)C(F)F)c(Br)c1
InChIInChI=1S/C7H6BrF2NO2S/c8-5-3-4(11)1-2-6(5)14(12,13)7(9)10/h1-3,7H,11H2
InChIKeySJMXRGBXYSYPMT-UHFFFAOYSA-N
XLogP2.03
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(difluoromethylsulfonyl)aniline?
The IUPAC name of 3-bromo-4-(difluoromethylsulfonyl)aniline (CID 82833642) is 3-bromo-4-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for 3-bromo-4-(difluoromethylsulfonyl)aniline?
The canonical SMILES for 3-bromo-4-(difluoromethylsulfonyl)aniline is Nc1ccc(S(=O)(=O)C(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-(difluoromethylsulfonyl)aniline?
The InChIKey is SJMXRGBXYSYPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF2NO2S/c8-5-3-4(11)1-2-6(5)14(12,13)7(9)10/h1-3,7H,11H2.
What are the key properties of 3-bromo-4-(difluoromethylsulfonyl)aniline?
3-bromo-4-(difluoromethylsulfonyl)aniline has a molecular weight of 286.10 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 82833642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).