N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide

C11H12Br2F3NO2S — CID 107868321

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C11H12Br2F3NO2S/c1-2-11(5-12,6-13)17-20(18,19)10-8(15)3-7(14)4-9(10)16/h3-4,17H,2,5-6H2,1H3
InChIKeyDAAQNXDXYSTLIH-UHFFFAOYSA-N
MW439.09 g/mol
LogP3.32
Rot. Bonds6

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide (PubChem CID 107868321) has the molecular formula C11H12Br2F3NO2S and a molecular weight of 439.09 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide
PubChem CID107868321
Molecular FormulaC11H12Br2F3NO2S
Molecular Weight439.09 g/mol
Exact Mass436.89
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C11H12Br2F3NO2S/c1-2-11(5-12,6-13)17-20(18,19)10-8(15)3-7(14)4-9(10)16/h3-4,17H,2,5-6H2,1H3
InChIKeyDAAQNXDXYSTLIH-UHFFFAOYSA-N
XLogP3.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.09
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide
CID 114011015
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide
CID 114011011
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide
CID 107868294
N-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide
CID 106170164
N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 114294064
2,4,6-trifluoro-N-propylbenzenesulfonamide
CID 60971458
5-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylthiophene-3-sulfonamide
CID 107868332
N-(4-amino-2,2-dimethylbutyl)-2,4,6-trifluorobenzenesulfonamide
CID 106141646
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107868257
2-methyl-2-[(2,4,6-trifluorophenyl)sulfonylamino]propanethioamide
CID 61119447
2,4,6-trifluoro-N-(2-methylpropyl)benzenesulfonamide
CID 47358735
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide
CID 107868301

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide (CID 107868321) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide is CCC(CBr)(CBr)NS(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide?
The InChIKey is DAAQNXDXYSTLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2F3NO2S/c1-2-11(5-12,6-13)17-20(18,19)10-8(15)3-7(14)4-9(10)16/h3-4,17H,2,5-6H2,1H3.
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide has a molecular weight of 439.09 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide is sourced from PubChem (CID 107868321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).