N-(1-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide

C6H12BrF2NO2S — CID 114294740

IUPACN-(1-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide
SMILESCC(C)C(CBr)NS(=O)(=O)C(F)F
InChIInChI=1S/C6H12BrF2NO2S/c1-4(2)5(3-7)10-13(11,12)6(8)9/h4-6,10H,3H2,1-2H3
InChIKeyGNZZYXSIJDPPEA-UHFFFAOYSA-N
MW280.13 g/mol
LogP1.55
Rot. Bonds5

About N-(1-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide

N-(1-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide (PubChem CID 114294740) has the molecular formula C6H12BrF2NO2S and a molecular weight of 280.13 g/mol. Its IUPAC name is N-(1-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide
PubChem CID114294740
Molecular FormulaC6H12BrF2NO2S
Molecular Weight280.13 g/mol
Exact Mass278.97
IUPAC NameN-(1-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide
SMILESCC(C)C(CBr)NS(=O)(=O)C(F)F
InChIInChI=1S/C6H12BrF2NO2S/c1-4(2)5(3-7)10-13(11,12)6(8)9/h4-6,10H,3H2,1-2H3
InChIKeyGNZZYXSIJDPPEA-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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Related Compounds

1,1,1-trifluoro-N-(3-methylbutan-2-yl)methanesulfonamide
CID 101913204
1,1,1-trifluoro-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide
CID 176436281
N-(3-bromopropyl)-1,1-difluoromethanesulfonamide
CID 43133757
N-(1-bromopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058543
N-(1-bromo-3-methylbutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058671
N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide
CID 83179409
N-(4-bromopentan-2-yl)-1,1-difluoromethanesulfonamide
CID 104111157
1-bromo-N-(4,4,4-trifluorobutan-2-yl)methanesulfonamide
CID 104854807
N-(5-bromo-4-methylpentyl)-1,1-difluoromethanesulfonamide
CID 106158712
N-(1-bromo-4-methylpentan-3-yl)-1,1-difluoromethanesulfonamide
CID 106356300
N-(1-bromo-4,4-dimethylpentan-3-yl)-1,1-difluoromethanesulfonamide
CID 106356601
N-(2-bromo-4-methylpentyl)-1,1-difluoromethanesulfonamide
CID 107158216

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide?
The IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide (CID 114294740) is N-(1-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-(1-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-(1-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide is CC(C)C(CBr)NS(=O)(=O)C(F)F.
What is the InChIKey of N-(1-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide?
The InChIKey is GNZZYXSIJDPPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrF2NO2S/c1-4(2)5(3-7)10-13(11,12)6(8)9/h4-6,10H,3H2,1-2H3.
What are the key properties of N-(1-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide?
N-(1-bromo-3-methylbutan-2-yl)-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-(1-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 114294740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).