N-bromo-N-ethyl-1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonamide

C6H6BrF8NO3S — CID 134927839

IUPACN-bromo-N-ethyl-1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonamide
SMILESCCN(Br)S(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)F
InChIInChI=1S/C6H6BrF8NO3S/c1-2-16(7)20(17,18)6(14,15)5(12,13)19-4(10,11)3(8)9/h3H,2H2,1H3
InChIKeyCGGGINLDGGMGSR-UHFFFAOYSA-N
MW404.07 g/mol
LogP3.01
Rot. Bonds7

About N-bromo-N-ethyl-1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonamide

N-bromo-N-ethyl-1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonamide (PubChem CID 134927839) has the molecular formula C6H6BrF8NO3S and a molecular weight of 404.07 g/mol. Its IUPAC name is N-bromo-N-ethyl-1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonamide.

Molecular Properties

Compound NameN-bromo-N-ethyl-1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonamide
PubChem CID134927839
Molecular FormulaC6H6BrF8NO3S
Molecular Weight404.07 g/mol
Exact Mass402.91
IUPAC NameN-bromo-N-ethyl-1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonamide
SMILESCCN(Br)S(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)F
InChIInChI=1S/C6H6BrF8NO3S/c1-2-16(7)20(17,18)6(14,15)5(12,13)19-4(10,11)3(8)9/h3H,2H2,1H3
InChIKeyCGGGINLDGGMGSR-UHFFFAOYSA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.07
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-bromo-N-ethyl-1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonamide?
The IUPAC name of N-bromo-N-ethyl-1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonamide (CID 134927839) is N-bromo-N-ethyl-1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonamide.
What is the SMILES notation for N-bromo-N-ethyl-1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonamide?
The canonical SMILES for N-bromo-N-ethyl-1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonamide is CCN(Br)S(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)F.
What is the InChIKey of N-bromo-N-ethyl-1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonamide?
The InChIKey is CGGGINLDGGMGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF8NO3S/c1-2-16(7)20(17,18)6(14,15)5(12,13)19-4(10,11)3(8)9/h3H,2H2,1H3.
What are the key properties of N-bromo-N-ethyl-1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonamide?
N-bromo-N-ethyl-1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonamide has a molecular weight of 404.07 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-N-ethyl-1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonamide is sourced from PubChem (CID 134927839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).