N-bromo-2-(2-chloro-1,1,2,2-tetrafluoroethoxy)-N-ethyl-1,1,2,2-tetrafluoroethanesulfonamide

C6H5BrClF8NO3S — CID 134927708

IUPACN-bromo-2-(2-chloro-1,1,2,2-tetrafluoroethoxy)-N-ethyl-1,1,2,2-tetrafluoroethanesulfonamide
SMILESCCN(Br)S(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl
InChIInChI=1S/C6H5BrClF8NO3S/c1-2-17(7)21(18,19)6(15,16)5(13,14)20-4(11,12)3(8,9)10/h2H2,1H3
InChIKeyULKLWVPYKZUICD-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.57
Rot. Bonds7

About N-bromo-2-(2-chloro-1,1,2,2-tetrafluoroethoxy)-N-ethyl-1,1,2,2-tetrafluoroethanesulfonamide

N-bromo-2-(2-chloro-1,1,2,2-tetrafluoroethoxy)-N-ethyl-1,1,2,2-tetrafluoroethanesulfonamide (PubChem CID 134927708) has the molecular formula C6H5BrClF8NO3S and a molecular weight of 438.52 g/mol. Its IUPAC name is N-bromo-2-(2-chloro-1,1,2,2-tetrafluoroethoxy)-N-ethyl-1,1,2,2-tetrafluoroethanesulfonamide.

Molecular Properties

Compound NameN-bromo-2-(2-chloro-1,1,2,2-tetrafluoroethoxy)-N-ethyl-1,1,2,2-tetrafluoroethanesulfonamide
PubChem CID134927708
Molecular FormulaC6H5BrClF8NO3S
Molecular Weight438.52 g/mol
Exact Mass436.87
IUPAC NameN-bromo-2-(2-chloro-1,1,2,2-tetrafluoroethoxy)-N-ethyl-1,1,2,2-tetrafluoroethanesulfonamide
SMILESCCN(Br)S(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl
InChIInChI=1S/C6H5BrClF8NO3S/c1-2-17(7)21(18,19)6(15,16)5(13,14)20-4(11,12)3(8,9)10/h2H2,1H3
InChIKeyULKLWVPYKZUICD-UHFFFAOYSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-2-(2-chloro-1,1,2,2-tetrafluoroethoxy)-N-ethyl-1,1,2,2-tetrafluoroethanesulfonamide?
The IUPAC name of N-bromo-2-(2-chloro-1,1,2,2-tetrafluoroethoxy)-N-ethyl-1,1,2,2-tetrafluoroethanesulfonamide (CID 134927708) is N-bromo-2-(2-chloro-1,1,2,2-tetrafluoroethoxy)-N-ethyl-1,1,2,2-tetrafluoroethanesulfonamide.
What is the SMILES notation for N-bromo-2-(2-chloro-1,1,2,2-tetrafluoroethoxy)-N-ethyl-1,1,2,2-tetrafluoroethanesulfonamide?
The canonical SMILES for N-bromo-2-(2-chloro-1,1,2,2-tetrafluoroethoxy)-N-ethyl-1,1,2,2-tetrafluoroethanesulfonamide is CCN(Br)S(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl.
What is the InChIKey of N-bromo-2-(2-chloro-1,1,2,2-tetrafluoroethoxy)-N-ethyl-1,1,2,2-tetrafluoroethanesulfonamide?
The InChIKey is ULKLWVPYKZUICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrClF8NO3S/c1-2-17(7)21(18,19)6(15,16)5(13,14)20-4(11,12)3(8,9)10/h2H2,1H3.
What are the key properties of N-bromo-2-(2-chloro-1,1,2,2-tetrafluoroethoxy)-N-ethyl-1,1,2,2-tetrafluoroethanesulfonamide?
N-bromo-2-(2-chloro-1,1,2,2-tetrafluoroethoxy)-N-ethyl-1,1,2,2-tetrafluoroethanesulfonamide has a molecular weight of 438.52 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-2-(2-chloro-1,1,2,2-tetrafluoroethoxy)-N-ethyl-1,1,2,2-tetrafluoroethanesulfonamide is sourced from PubChem (CID 134927708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).