N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide

C5H10BrF2NO2S — CID 83179409

IUPACN-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide
SMILESCC(CCBr)NS(=O)(=O)C(F)F
InChIInChI=1S/C5H10BrF2NO2S/c1-4(2-3-6)9-12(10,11)5(7)8/h4-5,9H,2-3H2,1H3
InChIKeyCDONKPIQFHDVKD-UHFFFAOYSA-N
MW266.11 g/mol
LogP1.30
Rot. Bonds5

About N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide

N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide (PubChem CID 83179409) has the molecular formula C5H10BrF2NO2S and a molecular weight of 266.11 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide
PubChem CID83179409
Molecular FormulaC5H10BrF2NO2S
Molecular Weight266.11 g/mol
Exact Mass264.96
IUPAC NameN-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide
SMILESCC(CCBr)NS(=O)(=O)C(F)F
InChIInChI=1S/C5H10BrF2NO2S/c1-4(2-3-6)9-12(10,11)5(7)8/h4-5,9H,2-3H2,1H3
InChIKeyCDONKPIQFHDVKD-UHFFFAOYSA-N
XLogP1.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.11
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide?
The IUPAC name of N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide (CID 83179409) is N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide is CC(CCBr)NS(=O)(=O)C(F)F.
What is the InChIKey of N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide?
The InChIKey is CDONKPIQFHDVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrF2NO2S/c1-4(2-3-6)9-12(10,11)5(7)8/h4-5,9H,2-3H2,1H3.
What are the key properties of N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide?
N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide has a molecular weight of 266.11 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 83179409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).