N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-difluoromethanesulfonamide

C6H11Br2F2NO2S — CID 107868347

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-difluoromethanesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)C(F)F
InChIInChI=1S/C6H11Br2F2NO2S/c1-2-6(3-7,4-8)11-14(12,13)5(9)10/h5,11H,2-4H2,1H3
InChIKeyNCMPCZNBAMGQNG-UHFFFAOYSA-N
MW359.03 g/mol
LogP2.07
Rot. Bonds6

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-difluoromethanesulfonamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-difluoromethanesulfonamide (PubChem CID 107868347) has the molecular formula C6H11Br2F2NO2S and a molecular weight of 359.03 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-difluoromethanesulfonamide
PubChem CID107868347
Molecular FormulaC6H11Br2F2NO2S
Molecular Weight359.03 g/mol
Exact Mass356.88
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-difluoromethanesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)C(F)F
InChIInChI=1S/C6H11Br2F2NO2S/c1-2-6(3-7,4-8)11-14(12,13)5(9)10/h5,11H,2-4H2,1H3
InChIKeyNCMPCZNBAMGQNG-UHFFFAOYSA-N
XLogP2.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.03
LogP ≤ 52.07
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-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-difluoromethanesulfonamide (CID 107868347) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-difluoromethanesulfonamide is CCC(CBr)(CBr)NS(=O)(=O)C(F)F.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-difluoromethanesulfonamide?
The InChIKey is NCMPCZNBAMGQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Br2F2NO2S/c1-2-6(3-7,4-8)11-14(12,13)5(9)10/h5,11H,2-4H2,1H3.
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-difluoromethanesulfonamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-1,1-difluoromethanesulfonamide has a molecular weight of 359.03 g/mol, XLogP of 2.07, 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]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 107868347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).