4-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide

C8H12F3NO2S — CID 106428400

IUPAC4-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide
SMILESCC(=O)CCC(=O)NCCSC(F)(F)F
InChIInChI=1S/C8H12F3NO2S/c1-6(13)2-3-7(14)12-4-5-15-8(9,10)11/h2-5H2,1H3,(H,12,14)
InChIKeyHFYJPIFGRPILEA-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.72
Rot. Bonds6

About 4-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide

4-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide (PubChem CID 106428400) has the molecular formula C8H12F3NO2S and a molecular weight of 243.25 g/mol. Its IUPAC name is 4-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide.

Molecular Properties

Compound Name4-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide
PubChem CID106428400
Molecular FormulaC8H12F3NO2S
Molecular Weight243.25 g/mol
Exact Mass243.05
IUPAC Name4-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide
SMILESCC(=O)CCC(=O)NCCSC(F)(F)F
InChIInChI=1S/C8H12F3NO2S/c1-6(13)2-3-7(14)12-4-5-15-8(9,10)11/h2-5H2,1H3,(H,12,14)
InChIKeyHFYJPIFGRPILEA-UHFFFAOYSA-N
XLogP1.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide?
The IUPAC name of 4-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide (CID 106428400) is 4-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide.
What is the SMILES notation for 4-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide?
The canonical SMILES for 4-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide is CC(=O)CCC(=O)NCCSC(F)(F)F.
What is the InChIKey of 4-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide?
The InChIKey is HFYJPIFGRPILEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2S/c1-6(13)2-3-7(14)12-4-5-15-8(9,10)11/h2-5H2,1H3,(H,12,14).
What are the key properties of 4-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide?
4-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide has a molecular weight of 243.25 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide is sourced from PubChem (CID 106428400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).