4-bromo-2-(2-fluoroethylsulfonyl)aniline

C8H9BrFNO2S — CID 81207334

IUPAC4-bromo-2-(2-fluoroethylsulfonyl)aniline
SMILESNc1ccc(Br)cc1S(=O)(=O)CCF
InChIInChI=1S/C8H9BrFNO2S/c9-6-1-2-7(11)8(5-6)14(12,13)4-3-10/h1-2,5H,3-4,11H2
InChIKeyXFQGWOFPQWKBOB-UHFFFAOYSA-N
MW282.13 g/mol
LogP1.77
Rot. Bonds3

About 4-bromo-2-(2-fluoroethylsulfonyl)aniline

4-bromo-2-(2-fluoroethylsulfonyl)aniline (PubChem CID 81207334) has the molecular formula C8H9BrFNO2S and a molecular weight of 282.13 g/mol. Its IUPAC name is 4-bromo-2-(2-fluoroethylsulfonyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(2-fluoroethylsulfonyl)aniline
PubChem CID81207334
Molecular FormulaC8H9BrFNO2S
Molecular Weight282.13 g/mol
Exact Mass280.95
IUPAC Name4-bromo-2-(2-fluoroethylsulfonyl)aniline
SMILESNc1ccc(Br)cc1S(=O)(=O)CCF
InChIInChI=1S/C8H9BrFNO2S/c9-6-1-2-7(11)8(5-6)14(12,13)4-3-10/h1-2,5H,3-4,11H2
InChIKeyXFQGWOFPQWKBOB-UHFFFAOYSA-N
XLogP1.77
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 51.77
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 4-bromo-2-(2-fluoroethylsulfonyl)aniline?
The IUPAC name of 4-bromo-2-(2-fluoroethylsulfonyl)aniline (CID 81207334) is 4-bromo-2-(2-fluoroethylsulfonyl)aniline.
What is the SMILES notation for 4-bromo-2-(2-fluoroethylsulfonyl)aniline?
The canonical SMILES for 4-bromo-2-(2-fluoroethylsulfonyl)aniline is Nc1ccc(Br)cc1S(=O)(=O)CCF.
What is the InChIKey of 4-bromo-2-(2-fluoroethylsulfonyl)aniline?
The InChIKey is XFQGWOFPQWKBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFNO2S/c9-6-1-2-7(11)8(5-6)14(12,13)4-3-10/h1-2,5H,3-4,11H2.
What are the key properties of 4-bromo-2-(2-fluoroethylsulfonyl)aniline?
4-bromo-2-(2-fluoroethylsulfonyl)aniline has a molecular weight of 282.13 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-fluoroethylsulfonyl)aniline is sourced from PubChem (CID 81207334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).