4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline

C9H11BrFNO2S — CID 60916324

IUPAC4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline
SMILESCS(=O)(=O)CCNc1ccc(Br)cc1F
InChIInChI=1S/C9H11BrFNO2S/c1-15(13,14)5-4-12-9-3-2-7(10)6-8(9)11/h2-3,6,12H,4-5H2,1H3
InChIKeySZDKMFDQJIIPMP-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.04
Rot. Bonds4

About 4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline

4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline (PubChem CID 60916324) has the molecular formula C9H11BrFNO2S and a molecular weight of 296.16 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline
PubChem CID60916324
Molecular FormulaC9H11BrFNO2S
Molecular Weight296.16 g/mol
Exact Mass294.97
IUPAC Name4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline
SMILESCS(=O)(=O)CCNc1ccc(Br)cc1F
InChIInChI=1S/C9H11BrFNO2S/c1-15(13,14)5-4-12-9-3-2-7(10)6-8(9)11/h2-3,6,12H,4-5H2,1H3
InChIKeySZDKMFDQJIIPMP-UHFFFAOYSA-N
XLogP2.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-ethyl-N-(2-methylsulfonylethyl)aniline
CID 81292858
4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline
CID 107611077
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116528194
2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline
CID 63190667
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904757
1-N-(4-bromo-2-fluorophenyl)-2-methylpropane-1,2-diamine
CID 130588833
3-(4-bromo-2-fluoroanilino)-N,N-dimethylpropanamide
CID 60961729
2-(4-amino-2-fluoroanilino)-N-methylethanesulfonamide
CID 106334008
4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline
CID 103193082
2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid
CID 107539900
2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide
CID 114175304

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline?
The IUPAC name of 4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline (CID 60916324) is 4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline.
What is the SMILES notation for 4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline?
The canonical SMILES for 4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline is CS(=O)(=O)CCNc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline?
The InChIKey is SZDKMFDQJIIPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNO2S/c1-15(13,14)5-4-12-9-3-2-7(10)6-8(9)11/h2-3,6,12H,4-5H2,1H3.
What are the key properties of 4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline?
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline has a molecular weight of 296.16 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline is sourced from PubChem (CID 60916324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).