N-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide

C9H17BrF3NO2S — CID 83058816

IUPACN-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(CCBr)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17BrF3NO2S/c1-8(3-5-10)7-14-17(15,16)6-2-4-9(11,12)13/h8,14H,2-7H2,1H3
InChIKeyBPDDNUYNEQAZRR-UHFFFAOYSA-N
MW340.21 g/mol
LogP2.67
Rot. Bonds8

About N-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058816) has the molecular formula C9H17BrF3NO2S and a molecular weight of 340.21 g/mol. Its IUPAC name is N-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058816
Molecular FormulaC9H17BrF3NO2S
Molecular Weight340.21 g/mol
Exact Mass339.01
IUPAC NameN-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(CCBr)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17BrF3NO2S/c1-8(3-5-10)7-14-17(15,16)6-2-4-9(11,12)13/h8,14H,2-7H2,1H3
InChIKeyBPDDNUYNEQAZRR-UHFFFAOYSA-N
XLogP2.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide 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-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83058816) is N-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide is CC(CCBr)CNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is BPDDNUYNEQAZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrF3NO2S/c1-8(3-5-10)7-14-17(15,16)6-2-4-9(11,12)13/h8,14H,2-7H2,1H3.
What are the key properties of N-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 340.21 g/mol, XLogP of 2.67, 8 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)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).