5-bromo-N-methyl-2-(trifluoromethylsulfonyl)aniline

C8H7BrF3NO2S — CID 123295826

IUPAC5-bromo-N-methyl-2-(trifluoromethylsulfonyl)aniline
SMILESCNc1cc(Br)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7BrF3NO2S/c1-13-6-4-5(9)2-3-7(6)16(14,15)8(10,11)12/h2-4,13H,1H3
InChIKeyZERSZMSJFQZTOS-UHFFFAOYSA-N
MW318.11 g/mol
LogP2.78
Rot. Bonds2

About 5-bromo-N-methyl-2-(trifluoromethylsulfonyl)aniline

5-bromo-N-methyl-2-(trifluoromethylsulfonyl)aniline (PubChem CID 123295826) has the molecular formula C8H7BrF3NO2S and a molecular weight of 318.11 g/mol. Its IUPAC name is 5-bromo-N-methyl-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name5-bromo-N-methyl-2-(trifluoromethylsulfonyl)aniline
PubChem CID123295826
Molecular FormulaC8H7BrF3NO2S
Molecular Weight318.11 g/mol
Exact Mass316.93
IUPAC Name5-bromo-N-methyl-2-(trifluoromethylsulfonyl)aniline
SMILESCNc1cc(Br)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7BrF3NO2S/c1-13-6-4-5(9)2-3-7(6)16(14,15)8(10,11)12/h2-4,13H,1H3
InChIKeyZERSZMSJFQZTOS-UHFFFAOYSA-N
XLogP2.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 5-bromo-N-methyl-2-(trifluoromethylsulfonyl)aniline (CID 123295826) is 5-bromo-N-methyl-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 5-bromo-N-methyl-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 5-bromo-N-methyl-2-(trifluoromethylsulfonyl)aniline is CNc1cc(Br)ccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 5-bromo-N-methyl-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is ZERSZMSJFQZTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO2S/c1-13-6-4-5(9)2-3-7(6)16(14,15)8(10,11)12/h2-4,13H,1H3.
What are the key properties of 5-bromo-N-methyl-2-(trifluoromethylsulfonyl)aniline?
5-bromo-N-methyl-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 318.11 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 123295826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).