N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide

C11H8BrF8NO2S — CID 58136859

IUPACN-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1cc(C(=O)CBr)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C11H8BrF8NO2S/c1-21(10(23)11(13,14)15)7-2-6(9(22)5-12)3-8(4-7)24(16,17,18,19)20/h2-4H,5H2,1H3
InChIKeyVLZNSJNUCZBSEX-UHFFFAOYSA-N
MW450.15 g/mol
LogP5.45
Rot. Bonds4

About N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide

N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 58136859) has the molecular formula C11H8BrF8NO2S and a molecular weight of 450.15 g/mol. Its IUPAC name is N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID58136859
Molecular FormulaC11H8BrF8NO2S
Molecular Weight450.15 g/mol
Exact Mass448.93
IUPAC NameN-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1cc(C(=O)CBr)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C11H8BrF8NO2S/c1-21(10(23)11(13,14)15)7-2-6(9(22)5-12)3-8(4-7)24(16,17,18,19)20/h2-4H,5H2,1H3
InChIKeyVLZNSJNUCZBSEX-UHFFFAOYSA-N
XLogP5.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.15
LogP ≤ 55.45
H-Bond Donors ≤ 50
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-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide (CID 58136859) is N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide is CN(C(=O)C(F)(F)F)c1cc(C(=O)CBr)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is VLZNSJNUCZBSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF8NO2S/c1-21(10(23)11(13,14)15)7-2-6(9(22)5-12)3-8(4-7)24(16,17,18,19)20/h2-4H,5H2,1H3.
What are the key properties of N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide?
N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 450.15 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 58136859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).