4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline

C11H13BrF3NO3S — CID 103193082

IUPAC4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline
SMILESCS(=O)(=O)CCCNc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C11H13BrF3NO3S/c1-20(17,18)6-2-5-16-9-4-3-8(12)7-10(9)19-11(13,14)15/h3-4,7,16H,2,5-6H2,1H3
InChIKeyCLHWJDPABIIJFB-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.19
Rot. Bonds6

About 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline

4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline (PubChem CID 103193082) has the molecular formula C11H13BrF3NO3S and a molecular weight of 376.19 g/mol. Its IUPAC name is 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline
PubChem CID103193082
Molecular FormulaC11H13BrF3NO3S
Molecular Weight376.19 g/mol
Exact Mass374.98
IUPAC Name4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline
SMILESCS(=O)(=O)CCCNc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C11H13BrF3NO3S/c1-20(17,18)6-2-5-16-9-4-3-8(12)7-10(9)19-11(13,14)15/h3-4,7,16H,2,5-6H2,1H3
InChIKeyCLHWJDPABIIJFB-UHFFFAOYSA-N
XLogP3.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(3,3-dimethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192792
3-[4-bromo-2-(trifluoromethoxy)anilino]-N-methylpropanamide
CID 103193272
4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline
CID 103193196
4-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbenzenesulfonamide
CID 3771585
methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate
CID 103193251
4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
CID 103192759
N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide
CID 103193585
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propylacetamide
CID 103193135
4-bromo-N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192902
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propan-2-ylacetamide
CID 103193211
3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid
CID 82800889
4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline
CID 107900413

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline (CID 103193082) is 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline is CS(=O)(=O)CCCNc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline?
The InChIKey is CLHWJDPABIIJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO3S/c1-20(17,18)6-2-5-16-9-4-3-8(12)7-10(9)19-11(13,14)15/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline?
4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline has a molecular weight of 376.19 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 103193082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).