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

C11H13BrF3NO2S — CID 64628921

IUPAC4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline
SMILESCC(CS(C)(=O)=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3NO2S/c1-7(6-19(2,17)18)16-8-3-4-10(12)9(5-8)11(13,14)15/h3-5,7,16H,6H2,1-2H3
InChIKeyZGBCJUHHXNFTQC-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.31
Rot. Bonds4

About 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline

4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline (PubChem CID 64628921) has the molecular formula C11H13BrF3NO2S and a molecular weight of 360.20 g/mol. Its IUPAC name is 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline
PubChem CID64628921
Molecular FormulaC11H13BrF3NO2S
Molecular Weight360.20 g/mol
Exact Mass358.98
IUPAC Name4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline
SMILESCC(CS(C)(=O)=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3NO2S/c1-7(6-19(2,17)18)16-8-3-4-10(12)9(5-8)11(13,14)15/h3-5,7,16H,6H2,1-2H3
InChIKeyZGBCJUHHXNFTQC-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

N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 64644384
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline
CID 65490812
methyl 3-[4-bromo-3-(trifluoromethyl)anilino]butanoate
CID 64853587
N-[4-bromo-3-(trifluoromethyl)phenyl]methanesulfonamide
CID 3734435
4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline
CID 79767381
4-bromo-N-heptan-4-yl-3-(trifluoromethyl)aniline
CID 43680414
N-[4-bromo-3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 3671592
2-[4-bromo-3-(trifluoromethyl)anilino]propanamide
CID 60672750
N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(methylamino)propane-2-sulfonamide
CID 106003246
ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate
CID 64853962
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)aniline
CID 43680401
4-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)-3-(trifluoromethyl)aniline
CID 79540658

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline (CID 64628921) is 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline is CC(CS(C)(=O)=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline?
The InChIKey is ZGBCJUHHXNFTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO2S/c1-7(6-19(2,17)18)16-8-3-4-10(12)9(5-8)11(13,14)15/h3-5,7,16H,6H2,1-2H3.
What are the key properties of 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline?
4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(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 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 64628921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).