4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline

C13H17BrF3NO2S — CID 106723263

IUPAC4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline
SMILESCC(C)(C)S(=O)(=O)CCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO2S/c1-12(2,3)21(19,20)7-6-18-11-5-4-9(14)8-10(11)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyYRSLRZRBZOQHJL-UHFFFAOYSA-N
MW388.25 g/mol
LogP4.09
Rot. Bonds4

About 4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline

4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline (PubChem CID 106723263) has the molecular formula C13H17BrF3NO2S and a molecular weight of 388.25 g/mol. Its IUPAC name is 4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline
PubChem CID106723263
Molecular FormulaC13H17BrF3NO2S
Molecular Weight388.25 g/mol
Exact Mass387.01
IUPAC Name4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline
SMILESCC(C)(C)S(=O)(=O)CCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO2S/c1-12(2,3)21(19,20)7-6-18-11-5-4-9(14)8-10(11)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyYRSLRZRBZOQHJL-UHFFFAOYSA-N
XLogP4.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 54918575
4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline
CID 112588802
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559
N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine
CID 65483236
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate
CID 60792217
methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
CID 60790807
4-bromo-N-[(4-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 60790630
N-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline
CID 106723131
3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide
CID 107286165

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline (CID 106723263) is 4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline is CC(C)(C)S(=O)(=O)CCNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline?
The InChIKey is YRSLRZRBZOQHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO2S/c1-12(2,3)21(19,20)7-6-18-11-5-4-9(14)8-10(11)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3.
What are the key properties of 4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline?
4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline has a molecular weight of 388.25 g/mol, XLogP of 4.09, 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-(trifluoromethyl)aniline is sourced from PubChem (CID 106723263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).