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

C11H9F8NO2S — CID 58136869

IUPACN-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCC(=O)c1cc(N(C)C(=O)C(F)(F)F)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C11H9F8NO2S/c1-6(21)7-3-8(20(2)10(22)11(12,13)14)5-9(4-7)23(15,16,17,18)19/h3-5H,1-2H3
InChIKeyAYKIGZCAMALLIM-UHFFFAOYSA-N
MW371.25 g/mol
LogP5.07
Rot. Bonds3

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

N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 58136869) has the molecular formula C11H9F8NO2S and a molecular weight of 371.25 g/mol. Its IUPAC name is N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID58136869
Molecular FormulaC11H9F8NO2S
Molecular Weight371.25 g/mol
Exact Mass371.02
IUPAC NameN-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCC(=O)c1cc(N(C)C(=O)C(F)(F)F)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C11H9F8NO2S/c1-6(21)7-3-8(20(2)10(22)11(12,13)14)5-9(4-7)23(15,16,17,18)19/h3-5H,1-2H3
InChIKeyAYKIGZCAMALLIM-UHFFFAOYSA-N
XLogP5.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.25
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide (CID 58136869) is N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide is CC(=O)c1cc(N(C)C(=O)C(F)(F)F)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is AYKIGZCAMALLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F8NO2S/c1-6(21)7-3-8(20(2)10(22)11(12,13)14)5-9(4-7)23(15,16,17,18)19/h3-5H,1-2H3.
What are the key properties of N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide?
N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 371.25 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 58136869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).