5-bromo-2-fluoro-3-methyl-4-methylsulfonylaniline

C8H9BrFNO2S — CID 170356879

IUPAC5-bromo-2-fluoro-3-methyl-4-methylsulfonylaniline
SMILESCc1c(F)c(N)cc(Br)c1S(C)(=O)=O
InChIInChI=1S/C8H9BrFNO2S/c1-4-7(10)6(11)3-5(9)8(4)14(2,12)13/h3H,11H2,1-2H3
InChIKeyCEFAUYLPTKNQFT-UHFFFAOYSA-N
MW282.13 g/mol
LogP1.88
Rot. Bonds1

About 5-bromo-2-fluoro-3-methyl-4-methylsulfonylaniline

5-bromo-2-fluoro-3-methyl-4-methylsulfonylaniline (PubChem CID 170356879) has the molecular formula C8H9BrFNO2S and a molecular weight of 282.13 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-methyl-4-methylsulfonylaniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-methyl-4-methylsulfonylaniline
PubChem CID170356879
Molecular FormulaC8H9BrFNO2S
Molecular Weight282.13 g/mol
Exact Mass280.95
IUPAC Name5-bromo-2-fluoro-3-methyl-4-methylsulfonylaniline
SMILESCc1c(F)c(N)cc(Br)c1S(C)(=O)=O
InChIInChI=1S/C8H9BrFNO2S/c1-4-7(10)6(11)3-5(9)8(4)14(2,12)13/h3H,11H2,1-2H3
InChIKeyCEFAUYLPTKNQFT-UHFFFAOYSA-N
XLogP1.88
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 51.88
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 5-bromo-2-fluoro-3-methyl-4-methylsulfonylaniline?
The IUPAC name of 5-bromo-2-fluoro-3-methyl-4-methylsulfonylaniline (CID 170356879) is 5-bromo-2-fluoro-3-methyl-4-methylsulfonylaniline.
What is the SMILES notation for 5-bromo-2-fluoro-3-methyl-4-methylsulfonylaniline?
The canonical SMILES for 5-bromo-2-fluoro-3-methyl-4-methylsulfonylaniline is Cc1c(F)c(N)cc(Br)c1S(C)(=O)=O.
What is the InChIKey of 5-bromo-2-fluoro-3-methyl-4-methylsulfonylaniline?
The InChIKey is CEFAUYLPTKNQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFNO2S/c1-4-7(10)6(11)3-5(9)8(4)14(2,12)13/h3H,11H2,1-2H3.
What are the key properties of 5-bromo-2-fluoro-3-methyl-4-methylsulfonylaniline?
5-bromo-2-fluoro-3-methyl-4-methylsulfonylaniline has a molecular weight of 282.13 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-methyl-4-methylsulfonylaniline is sourced from PubChem (CID 170356879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).