N-(4-bromo-2,2-dimethylbutyl)-1,1-difluoromethanesulfonamide

C7H14BrF2NO2S — CID 106145803

IUPACN-(4-bromo-2,2-dimethylbutyl)-1,1-difluoromethanesulfonamide
SMILESCC(C)(CCBr)CNS(=O)(=O)C(F)F
InChIInChI=1S/C7H14BrF2NO2S/c1-7(2,3-4-8)5-11-14(12,13)6(9)10/h6,11H,3-5H2,1-2H3
InChIKeyWUOSMSFWMSOTIH-UHFFFAOYSA-N
MW294.16 g/mol
LogP1.94
Rot. Bonds6

About N-(4-bromo-2,2-dimethylbutyl)-1,1-difluoromethanesulfonamide

N-(4-bromo-2,2-dimethylbutyl)-1,1-difluoromethanesulfonamide (PubChem CID 106145803) has the molecular formula C7H14BrF2NO2S and a molecular weight of 294.16 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-1,1-difluoromethanesulfonamide
PubChem CID106145803
Molecular FormulaC7H14BrF2NO2S
Molecular Weight294.16 g/mol
Exact Mass292.99
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-1,1-difluoromethanesulfonamide
SMILESCC(C)(CCBr)CNS(=O)(=O)C(F)F
InChIInChI=1S/C7H14BrF2NO2S/c1-7(2,3-4-8)5-11-14(12,13)6(9)10/h6,11H,3-5H2,1-2H3
InChIKeyWUOSMSFWMSOTIH-UHFFFAOYSA-N
XLogP1.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-1,1-difluoromethanesulfonamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-1,1-difluoromethanesulfonamide (CID 106145803) is N-(4-bromo-2,2-dimethylbutyl)-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-1,1-difluoromethanesulfonamide is CC(C)(CCBr)CNS(=O)(=O)C(F)F.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-1,1-difluoromethanesulfonamide?
The InChIKey is WUOSMSFWMSOTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrF2NO2S/c1-7(2,3-4-8)5-11-14(12,13)6(9)10/h6,11H,3-5H2,1-2H3.
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-1,1-difluoromethanesulfonamide?
N-(4-bromo-2,2-dimethylbutyl)-1,1-difluoromethanesulfonamide has a molecular weight of 294.16 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,2-dimethylbutyl)-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 106145803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).