N-(1-bromo-4,4-dimethylpentan-3-yl)-1,1-difluoromethanesulfonamide

C8H16BrF2NO2S — CID 106356601

IUPACN-(1-bromo-4,4-dimethylpentan-3-yl)-1,1-difluoromethanesulfonamide
SMILESCC(C)(C)C(CCBr)NS(=O)(=O)C(F)F
InChIInChI=1S/C8H16BrF2NO2S/c1-8(2,3)6(4-5-9)12-15(13,14)7(10)11/h6-7,12H,4-5H2,1-3H3
InChIKeyXQTSYGBDFAUVDQ-UHFFFAOYSA-N
MW308.19 g/mol
LogP2.33
Rot. Bonds5

About N-(1-bromo-4,4-dimethylpentan-3-yl)-1,1-difluoromethanesulfonamide

N-(1-bromo-4,4-dimethylpentan-3-yl)-1,1-difluoromethanesulfonamide (PubChem CID 106356601) has the molecular formula C8H16BrF2NO2S and a molecular weight of 308.19 g/mol. Its IUPAC name is N-(1-bromo-4,4-dimethylpentan-3-yl)-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-4,4-dimethylpentan-3-yl)-1,1-difluoromethanesulfonamide
PubChem CID106356601
Molecular FormulaC8H16BrF2NO2S
Molecular Weight308.19 g/mol
Exact Mass307.01
IUPAC NameN-(1-bromo-4,4-dimethylpentan-3-yl)-1,1-difluoromethanesulfonamide
SMILESCC(C)(C)C(CCBr)NS(=O)(=O)C(F)F
InChIInChI=1S/C8H16BrF2NO2S/c1-8(2,3)6(4-5-9)12-15(13,14)7(10)11/h6-7,12H,4-5H2,1-3H3
InChIKeyXQTSYGBDFAUVDQ-UHFFFAOYSA-N
XLogP2.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 52.33
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-(2,2,4,4-tetramethylpentan-3-yl)methanesulfonamide
CID 177280021
1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide
CID 177280051
N-(1-bromo-4-methylpentan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83060156
N-(5-bromo-2,2-dimethylpentyl)-1,1-difluoromethanesulfonamide
CID 106146432
N-[2-(bromomethyl)-2-ethylbutyl]-1,1-difluoromethanesulfonamide
CID 106255962
N-(1-bromo-4-methylpentan-3-yl)-1,1-difluoromethanesulfonamide
CID 106356300
N-(1-bromo-4,4-dimethylpentan-3-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 106356632
N-(2-bromo-4,4-dimethylpentyl)-1,1-difluoromethanesulfonamide
CID 107158116
N-(1-bromo-4-methylpentan-3-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 114178035
N-(1-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide
CID 114294740
N-(1-bromo-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide
CID 114297249
N-(4-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide
CID 116187337

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-1,1-difluoromethanesulfonamide?
The IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-1,1-difluoromethanesulfonamide (CID 106356601) is N-(1-bromo-4,4-dimethylpentan-3-yl)-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-(1-bromo-4,4-dimethylpentan-3-yl)-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-(1-bromo-4,4-dimethylpentan-3-yl)-1,1-difluoromethanesulfonamide is CC(C)(C)C(CCBr)NS(=O)(=O)C(F)F.
What is the InChIKey of N-(1-bromo-4,4-dimethylpentan-3-yl)-1,1-difluoromethanesulfonamide?
The InChIKey is XQTSYGBDFAUVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrF2NO2S/c1-8(2,3)6(4-5-9)12-15(13,14)7(10)11/h6-7,12H,4-5H2,1-3H3.
What are the key properties of N-(1-bromo-4,4-dimethylpentan-3-yl)-1,1-difluoromethanesulfonamide?
N-(1-bromo-4,4-dimethylpentan-3-yl)-1,1-difluoromethanesulfonamide has a molecular weight of 308.19 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4,4-dimethylpentan-3-yl)-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 106356601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).