N-(3-bromo-2,2-dimethylpropyl)-1,1-difluoromethanesulfonamide

C6H12BrF2NO2S — CID 115365261

IUPACN-(3-bromo-2,2-dimethylpropyl)-1,1-difluoromethanesulfonamide
SMILESCC(C)(CBr)CNS(=O)(=O)C(F)F
InChIInChI=1S/C6H12BrF2NO2S/c1-6(2,3-7)4-10-13(11,12)5(8)9/h5,10H,3-4H2,1-2H3
InChIKeyXGVKFCUNROXGEU-UHFFFAOYSA-N
MW280.13 g/mol
LogP1.55
Rot. Bonds5

About N-(3-bromo-2,2-dimethylpropyl)-1,1-difluoromethanesulfonamide

N-(3-bromo-2,2-dimethylpropyl)-1,1-difluoromethanesulfonamide (PubChem CID 115365261) has the molecular formula C6H12BrF2NO2S and a molecular weight of 280.13 g/mol. Its IUPAC name is N-(3-bromo-2,2-dimethylpropyl)-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-2,2-dimethylpropyl)-1,1-difluoromethanesulfonamide
PubChem CID115365261
Molecular FormulaC6H12BrF2NO2S
Molecular Weight280.13 g/mol
Exact Mass278.97
IUPAC NameN-(3-bromo-2,2-dimethylpropyl)-1,1-difluoromethanesulfonamide
SMILESCC(C)(CBr)CNS(=O)(=O)C(F)F
InChIInChI=1S/C6H12BrF2NO2S/c1-6(2,3-7)4-10-13(11,12)5(8)9/h5,10H,3-4H2,1-2H3
InChIKeyXGVKFCUNROXGEU-UHFFFAOYSA-N
XLogP1.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 51.55
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-(3-bromo-2,2-dimethylpropyl)-1,1-difluoromethanesulfonamide?
The IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-1,1-difluoromethanesulfonamide (CID 115365261) is N-(3-bromo-2,2-dimethylpropyl)-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-(3-bromo-2,2-dimethylpropyl)-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-(3-bromo-2,2-dimethylpropyl)-1,1-difluoromethanesulfonamide is CC(C)(CBr)CNS(=O)(=O)C(F)F.
What is the InChIKey of N-(3-bromo-2,2-dimethylpropyl)-1,1-difluoromethanesulfonamide?
The InChIKey is XGVKFCUNROXGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrF2NO2S/c1-6(2,3-7)4-10-13(11,12)5(8)9/h5,10H,3-4H2,1-2H3.
What are the key properties of N-(3-bromo-2,2-dimethylpropyl)-1,1-difluoromethanesulfonamide?
N-(3-bromo-2,2-dimethylpropyl)-1,1-difluoromethanesulfonamide has a molecular weight of 280.13 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,2-dimethylpropyl)-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 115365261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).