N-(1-bromo-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide

C7H14BrF2NO2S — CID 114297249

IUPACN-(1-bromo-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide
SMILESCC(C)CC(CBr)NS(=O)(=O)C(F)F
InChIInChI=1S/C7H14BrF2NO2S/c1-5(2)3-6(4-8)11-14(12,13)7(9)10/h5-7,11H,3-4H2,1-2H3
InChIKeyDGPPEYDSDBDHPW-UHFFFAOYSA-N
MW294.16 g/mol
LogP1.94
Rot. Bonds6

About N-(1-bromo-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide

N-(1-bromo-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide (PubChem CID 114297249) has the molecular formula C7H14BrF2NO2S and a molecular weight of 294.16 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide
PubChem CID114297249
Molecular FormulaC7H14BrF2NO2S
Molecular Weight294.16 g/mol
Exact Mass292.99
IUPAC NameN-(1-bromo-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide
SMILESCC(C)CC(CBr)NS(=O)(=O)C(F)F
InChIInChI=1S/C7H14BrF2NO2S/c1-5(2)3-6(4-8)11-14(12,13)7(9)10/h5-7,11H,3-4H2,1-2H3
InChIKeyDGPPEYDSDBDHPW-UHFFFAOYSA-N
XLogP1.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 51.94
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

N-(1-bromo-4-methylpentan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83060156
N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide
CID 83179409
N-(4-bromopentan-2-yl)-1,1-difluoromethanesulfonamide
CID 104111157
N-[2-(2-bromoethyl)pentyl]-1,1-difluoromethanesulfonamide
CID 106118369
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-(bromomethyl)cyclopentyl]-1,1-difluoromethanesulfonamide
CID 106367461
N-(2-bromo-4-methylpentyl)-1,1-difluoromethanesulfonamide
CID 107158216
N-(1-bromo-4-methylpentan-3-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 114178035
N-(1-bromopropan-2-yl)-1,1-difluoromethanesulfonamide
CID 114294320
N-(1-bromo-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide
CID 114294740

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide?
The IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide (CID 114297249) is N-(1-bromo-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide is CC(C)CC(CBr)NS(=O)(=O)C(F)F.
What is the InChIKey of N-(1-bromo-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide?
The InChIKey is DGPPEYDSDBDHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrF2NO2S/c1-5(2)3-6(4-8)11-14(12,13)7(9)10/h5-7,11H,3-4H2,1-2H3.
What are the key properties of N-(1-bromo-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide?
N-(1-bromo-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide has a molecular weight of 294.16 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 114297249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).