N-(2-bromoethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide

C8H15BrF3NO3S — CID 107492934

IUPACN-(2-bromoethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCOCCCS(=O)(=O)N(CCBr)CC(F)(F)F
InChIInChI=1S/C8H15BrF3NO3S/c1-16-5-2-6-17(14,15)13(4-3-9)7-8(10,11)12/h2-7H2,1H3
InChIKeyACIJJAIPTIBVTH-UHFFFAOYSA-N
MW342.18 g/mol
LogP1.61
Rot. Bonds8

About N-(2-bromoethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide

N-(2-bromoethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (PubChem CID 107492934) has the molecular formula C8H15BrF3NO3S and a molecular weight of 342.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
PubChem CID107492934
Molecular FormulaC8H15BrF3NO3S
Molecular Weight342.18 g/mol
Exact Mass340.99
IUPAC NameN-(2-bromoethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCOCCCS(=O)(=O)N(CCBr)CC(F)(F)F
InChIInChI=1S/C8H15BrF3NO3S/c1-16-5-2-6-17(14,15)13(4-3-9)7-8(10,11)12/h2-7H2,1H3
InChIKeyACIJJAIPTIBVTH-UHFFFAOYSA-N
XLogP1.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (CID 107492934) is N-(2-bromoethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is COCCCS(=O)(=O)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The InChIKey is ACIJJAIPTIBVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrF3NO3S/c1-16-5-2-6-17(14,15)13(4-3-9)7-8(10,11)12/h2-7H2,1H3.
What are the key properties of N-(2-bromoethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
N-(2-bromoethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide has a molecular weight of 342.18 g/mol, XLogP of 1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is sourced from PubChem (CID 107492934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).