3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline

C11H13BrF3NO2S — CID 65490812

IUPAC3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline
SMILESCC(CS(C)(=O)=O)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3NO2S/c1-7(6-19(2,17)18)16-10-4-8(11(13,14)15)3-9(12)5-10/h3-5,7,16H,6H2,1-2H3
InChIKeyCHLOMHGPIZIPFP-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.31
Rot. Bonds4

About 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline

3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline (PubChem CID 65490812) has the molecular formula C11H13BrF3NO2S and a molecular weight of 360.20 g/mol. Its IUPAC name is 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline
PubChem CID65490812
Molecular FormulaC11H13BrF3NO2S
Molecular Weight360.20 g/mol
Exact Mass358.98
IUPAC Name3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline
SMILESCC(CS(C)(=O)=O)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3NO2S/c1-7(6-19(2,17)18)16-10-4-8(11(13,14)15)3-9(12)5-10/h3-5,7,16H,6H2,1-2H3
InChIKeyCHLOMHGPIZIPFP-UHFFFAOYSA-N
XLogP3.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-propan-2-yl-5-(trifluoromethyl)aniline
CID 65491386
4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline
CID 64628921
methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate
CID 65489041
3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 113493159
3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline
CID 107907159
3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline
CID 65489006
4-bromo-2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)aniline
CID 65467956
3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 65490001
3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline
CID 65491817
2-[3-bromo-5-(trifluoromethyl)anilino]-N-tert-butylpropanamide
CID 65489625
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 64644384
2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 65491007

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline (CID 65490812) is 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline is CC(CS(C)(=O)=O)Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline?
The InChIKey is CHLOMHGPIZIPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO2S/c1-7(6-19(2,17)18)16-10-4-8(11(13,14)15)3-9(12)5-10/h3-5,7,16H,6H2,1-2H3.
What are the key properties of 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline?
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline has a molecular weight of 360.20 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 65490812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).