4-bromo-N-(2-tert-butylsulfonylethyl)-2,6-difluoroaniline

C12H16BrF2NO2S — CID 106723891

IUPAC4-bromo-N-(2-tert-butylsulfonylethyl)-2,6-difluoroaniline
SMILESCC(C)(C)S(=O)(=O)CCNc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H16BrF2NO2S/c1-12(2,3)19(17,18)5-4-16-11-9(14)6-8(13)7-10(11)15/h6-7,16H,4-5H2,1-3H3
InChIKeyYARNUSIZDXGLSY-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.35
Rot. Bonds4

About 4-bromo-N-(2-tert-butylsulfonylethyl)-2,6-difluoroaniline

4-bromo-N-(2-tert-butylsulfonylethyl)-2,6-difluoroaniline (PubChem CID 106723891) has the molecular formula C12H16BrF2NO2S and a molecular weight of 356.23 g/mol. Its IUPAC name is 4-bromo-N-(2-tert-butylsulfonylethyl)-2,6-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-(2-tert-butylsulfonylethyl)-2,6-difluoroaniline
PubChem CID106723891
Molecular FormulaC12H16BrF2NO2S
Molecular Weight356.23 g/mol
Exact Mass355.01
IUPAC Name4-bromo-N-(2-tert-butylsulfonylethyl)-2,6-difluoroaniline
SMILESCC(C)(C)S(=O)(=O)CCNc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H16BrF2NO2S/c1-12(2,3)19(17,18)5-4-16-11-9(14)6-8(13)7-10(11)15/h6-7,16H,4-5H2,1-3H3
InChIKeyYARNUSIZDXGLSY-UHFFFAOYSA-N
XLogP3.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-tert-butylsulfonylethyl)-2,6-difluoroaniline?
The IUPAC name of 4-bromo-N-(2-tert-butylsulfonylethyl)-2,6-difluoroaniline (CID 106723891) is 4-bromo-N-(2-tert-butylsulfonylethyl)-2,6-difluoroaniline.
What is the SMILES notation for 4-bromo-N-(2-tert-butylsulfonylethyl)-2,6-difluoroaniline?
The canonical SMILES for 4-bromo-N-(2-tert-butylsulfonylethyl)-2,6-difluoroaniline is CC(C)(C)S(=O)(=O)CCNc1c(F)cc(Br)cc1F.
What is the InChIKey of 4-bromo-N-(2-tert-butylsulfonylethyl)-2,6-difluoroaniline?
The InChIKey is YARNUSIZDXGLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NO2S/c1-12(2,3)19(17,18)5-4-16-11-9(14)6-8(13)7-10(11)15/h6-7,16H,4-5H2,1-3H3.
What are the key properties of 4-bromo-N-(2-tert-butylsulfonylethyl)-2,6-difluoroaniline?
4-bromo-N-(2-tert-butylsulfonylethyl)-2,6-difluoroaniline has a molecular weight of 356.23 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-tert-butylsulfonylethyl)-2,6-difluoroaniline is sourced from PubChem (CID 106723891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).