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

C10H19BrF3NO2S — CID 114149794

IUPACN-(4-bromo-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(C)(CCBr)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H19BrF3NO2S/c1-9(2,5-6-11)8-15-18(16,17)7-3-4-10(12,13)14/h15H,3-8H2,1-2H3
InChIKeySEIOBEAOZXPEPG-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.06
Rot. Bonds8

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

N-(4-bromo-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 114149794) has the molecular formula C10H19BrF3NO2S and a molecular weight of 354.23 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID114149794
Molecular FormulaC10H19BrF3NO2S
Molecular Weight354.23 g/mol
Exact Mass353.03
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(C)(CCBr)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H19BrF3NO2S/c1-9(2,5-6-11)8-15-18(16,17)7-3-4-10(12,13)14/h15H,3-8H2,1-2H3
InChIKeySEIOBEAOZXPEPG-UHFFFAOYSA-N
XLogP3.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 114149794) is N-(4-bromo-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide is CC(C)(CCBr)CNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is SEIOBEAOZXPEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrF3NO2S/c1-9(2,5-6-11)8-15-18(16,17)7-3-4-10(12,13)14/h15H,3-8H2,1-2H3.
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(4-bromo-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 354.23 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 114149794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).