2-acetamido-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid

C7H9F4NO3S — CID 78178400

IUPAC2-acetamido-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C7H9F4NO3S/c1-3(13)12-4(5(14)15)2-16-7(10,11)6(8)9/h4,6H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyWTKFIVHIYDNBBD-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.17
Rot. Bonds6

About 2-acetamido-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid

2-acetamido-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid (PubChem CID 78178400) has the molecular formula C7H9F4NO3S and a molecular weight of 263.21 g/mol. Its IUPAC name is 2-acetamido-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid
PubChem CID78178400
Molecular FormulaC7H9F4NO3S
Molecular Weight263.21 g/mol
Exact Mass263.02
IUPAC Name2-acetamido-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C7H9F4NO3S/c1-3(13)12-4(5(14)15)2-16-7(10,11)6(8)9/h4,6H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyWTKFIVHIYDNBBD-UHFFFAOYSA-N
XLogP1.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid (CID 78178400) is 2-acetamido-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid is CC(=O)NC(CSC(F)(F)C(F)F)C(=O)O.
What is the InChIKey of 2-acetamido-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid?
The InChIKey is WTKFIVHIYDNBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F4NO3S/c1-3(13)12-4(5(14)15)2-16-7(10,11)6(8)9/h4,6H,2H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-acetamido-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid?
2-acetamido-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid has a molecular weight of 263.21 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(1,1,2,2-tetrafluoroethylsulfanyl)propanoic acid is sourced from PubChem (CID 78178400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).