4-bromo-3-(trifluoromethylsulfonyl)aniline

C7H5BrF3NO2S — CID 86707641

IUPAC4-bromo-3-(trifluoromethylsulfonyl)aniline
SMILESNc1ccc(Br)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C7H5BrF3NO2S/c8-5-2-1-4(12)3-6(5)15(13,14)7(9,10)11/h1-3H,12H2
InChIKeyKMBBWKOXVAWRJA-UHFFFAOYSA-N
MW304.09 g/mol
LogP2.32
Rot. Bonds1

About 4-bromo-3-(trifluoromethylsulfonyl)aniline

4-bromo-3-(trifluoromethylsulfonyl)aniline (PubChem CID 86707641) has the molecular formula C7H5BrF3NO2S and a molecular weight of 304.09 g/mol. Its IUPAC name is 4-bromo-3-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name4-bromo-3-(trifluoromethylsulfonyl)aniline
PubChem CID86707641
Molecular FormulaC7H5BrF3NO2S
Molecular Weight304.09 g/mol
Exact Mass302.92
IUPAC Name4-bromo-3-(trifluoromethylsulfonyl)aniline
SMILESNc1ccc(Br)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C7H5BrF3NO2S/c8-5-2-1-4(12)3-6(5)15(13,14)7(9,10)11/h1-3H,12H2
InChIKeyKMBBWKOXVAWRJA-UHFFFAOYSA-N
XLogP2.32
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.09
LogP ≤ 52.32
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-3-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 4-bromo-3-(trifluoromethylsulfonyl)aniline (CID 86707641) is 4-bromo-3-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 4-bromo-3-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 4-bromo-3-(trifluoromethylsulfonyl)aniline is Nc1ccc(Br)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-(trifluoromethylsulfonyl)aniline?
The InChIKey is KMBBWKOXVAWRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO2S/c8-5-2-1-4(12)3-6(5)15(13,14)7(9,10)11/h1-3H,12H2.
What are the key properties of 4-bromo-3-(trifluoromethylsulfonyl)aniline?
4-bromo-3-(trifluoromethylsulfonyl)aniline has a molecular weight of 304.09 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 86707641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).