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

C10H6BrF8NO2S — CID 58085702

IUPACN-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(CBr)c1cc(NC(=O)C(F)(F)F)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C10H6BrF8NO2S/c11-4-8(21)5-1-6(20-9(22)10(12,13)14)3-7(2-5)23(15,16,17,18)19/h1-3H,4H2,(H,20,22)
InChIKeyCXAJWXYDSUAKJS-UHFFFAOYSA-N
MW436.12 g/mol
LogP5.42
Rot. Bonds4

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

N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 58085702) has the molecular formula C10H6BrF8NO2S and a molecular weight of 436.12 g/mol. Its IUPAC name is N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID58085702
Molecular FormulaC10H6BrF8NO2S
Molecular Weight436.12 g/mol
Exact Mass434.92
IUPAC NameN-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(CBr)c1cc(NC(=O)C(F)(F)F)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C10H6BrF8NO2S/c11-4-8(21)5-1-6(20-9(22)10(12,13)14)3-7(2-5)23(15,16,17,18)19/h1-3H,4H2,(H,20,22)
InChIKeyCXAJWXYDSUAKJS-UHFFFAOYSA-N
XLogP5.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.12
LogP ≤ 55.42
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-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoroacetamide (CID 58085702) is N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoroacetamide is O=C(CBr)c1cc(NC(=O)C(F)(F)F)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-trifluoroacetamide?
The InChIKey is CXAJWXYDSUAKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF8NO2S/c11-4-8(21)5-1-6(20-9(22)10(12,13)14)3-7(2-5)23(15,16,17,18)19/h1-3H,4H2,(H,20,22).
What are the key properties of N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoroacetamide?
N-[3-(2-bromoacetyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 436.12 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 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-trifluoroacetamide is sourced from PubChem (CID 58085702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).