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

C6H12BrF2NO2S — CID 114295070

IUPACN-(4-bromo-2-methylbutyl)-1,1-difluoromethanesulfonamide
SMILESCC(CCBr)CNS(=O)(=O)C(F)F
InChIInChI=1S/C6H12BrF2NO2S/c1-5(2-3-7)4-10-13(11,12)6(8)9/h5-6,10H,2-4H2,1H3
InChIKeyOZONUIFWZOKKRN-UHFFFAOYSA-N
MW280.13 g/mol
LogP1.55
Rot. Bonds6

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

N-(4-bromo-2-methylbutyl)-1,1-difluoromethanesulfonamide (PubChem CID 114295070) has the molecular formula C6H12BrF2NO2S and a molecular weight of 280.13 g/mol. Its IUPAC name is N-(4-bromo-2-methylbutyl)-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylbutyl)-1,1-difluoromethanesulfonamide
PubChem CID114295070
Molecular FormulaC6H12BrF2NO2S
Molecular Weight280.13 g/mol
Exact Mass278.97
IUPAC NameN-(4-bromo-2-methylbutyl)-1,1-difluoromethanesulfonamide
SMILESCC(CCBr)CNS(=O)(=O)C(F)F
InChIInChI=1S/C6H12BrF2NO2S/c1-5(2-3-7)4-10-13(11,12)6(8)9/h5-6,10H,2-4H2,1H3
InChIKeyOZONUIFWZOKKRN-UHFFFAOYSA-N
XLogP1.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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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Related Compounds

1,1,1-Trifluoro-N-(2-methylbutyl)methanesulfonamide
CID 72183447
1,1,1-Trifluoro-N-isopentylmethanesulfonamide
CID 118301710
N-(3-bromopropyl)-1,1-difluoromethanesulfonamide
CID 43133757
N-(4-amino-2-methylbutyl)-1,1-difluoromethanesulfonamide
CID 66089301
N-(3-bromo-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058255
N-(4-bromo-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058544
N-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058816
1-bromo-N-(4,4,4-trifluorobutyl)methanesulfonamide
CID 83086503
N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide
CID 83179409
N-[2-(2-bromoethyl)pentyl]-1,1-difluoromethanesulfonamide
CID 106118369
N-(4-bromopentyl)-1,1-difluoromethanesulfonamide
CID 106135712
N-(4-bromo-2,2-dimethylbutyl)-1,1-difluoromethanesulfonamide
CID 106145803

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylbutyl)-1,1-difluoromethanesulfonamide?
The IUPAC name of N-(4-bromo-2-methylbutyl)-1,1-difluoromethanesulfonamide (CID 114295070) is N-(4-bromo-2-methylbutyl)-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-(4-bromo-2-methylbutyl)-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-(4-bromo-2-methylbutyl)-1,1-difluoromethanesulfonamide is CC(CCBr)CNS(=O)(=O)C(F)F.
What is the InChIKey of N-(4-bromo-2-methylbutyl)-1,1-difluoromethanesulfonamide?
The InChIKey is OZONUIFWZOKKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrF2NO2S/c1-5(2-3-7)4-10-13(11,12)6(8)9/h5-6,10H,2-4H2,1H3.
What are the key properties of N-(4-bromo-2-methylbutyl)-1,1-difluoromethanesulfonamide?
N-(4-bromo-2-methylbutyl)-1,1-difluoromethanesulfonamide has a molecular weight of 280.13 g/mol, XLogP of 1.55, 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-methylbutyl)-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 114295070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).