4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline

C9H10BrF2NO2S — CID 107611077

IUPAC4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline
SMILESCS(=O)(=O)CCNc1cc(F)c(Br)cc1F
InChIInChI=1S/C9H10BrF2NO2S/c1-16(14,15)3-2-13-9-5-7(11)6(10)4-8(9)12/h4-5,13H,2-3H2,1H3
InChIKeyGNALEKQHJFMKHG-UHFFFAOYSA-N
MW314.15 g/mol
LogP2.18
Rot. Bonds4

About 4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline

4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline (PubChem CID 107611077) has the molecular formula C9H10BrF2NO2S and a molecular weight of 314.15 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline
PubChem CID107611077
Molecular FormulaC9H10BrF2NO2S
Molecular Weight314.15 g/mol
Exact Mass312.96
IUPAC Name4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline
SMILESCS(=O)(=O)CCNc1cc(F)c(Br)cc1F
InChIInChI=1S/C9H10BrF2NO2S/c1-16(14,15)3-2-13-9-5-7(11)6(10)4-8(9)12/h4-5,13H,2-3H2,1H3
InChIKeyGNALEKQHJFMKHG-UHFFFAOYSA-N
XLogP2.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline
CID 60916324
2-(2-amino-4-bromo-5-fluoroanilino)-N,N-dimethylethanesulfonamide
CID 106334547
4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline
CID 107609345
5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116529842
2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline
CID 63190667
4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 103843080
2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline
CID 81281116
N-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide
CID 103844052
5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline
CID 102853522
2-(4-bromo-2,5-difluoroanilino)-N-propylacetamide
CID 103843113
5-bromo-2,4-difluoro-N-(2-propoxyethyl)aniline
CID 106452646
4-bromo-2-ethyl-N-(2-methylsulfonylethyl)aniline
CID 81292858

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline?
The IUPAC name of 4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline (CID 107611077) is 4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline?
The canonical SMILES for 4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline is CS(=O)(=O)CCNc1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline?
The InChIKey is GNALEKQHJFMKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2NO2S/c1-16(14,15)3-2-13-9-5-7(11)6(10)4-8(9)12/h4-5,13H,2-3H2,1H3.
What are the key properties of 4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline?
4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline has a molecular weight of 314.15 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline is sourced from PubChem (CID 107611077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).