2-acetamido-5-ethoxy-4,5,5-trifluoropentanoic acid

C9H14F3NO4 — CID 13059358

IUPAC2-acetamido-5-ethoxy-4,5,5-trifluoropentanoic acid
SMILESCCOC(F)(F)C(F)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C9H14F3NO4/c1-3-17-9(11,12)7(10)4-6(8(15)16)13-5(2)14/h6-7H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyNWVHOHGBUVJPJF-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.93
Rot. Bonds7

About 2-acetamido-5-ethoxy-4,5,5-trifluoropentanoic acid

2-acetamido-5-ethoxy-4,5,5-trifluoropentanoic acid (PubChem CID 13059358) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-acetamido-5-ethoxy-4,5,5-trifluoropentanoic acid.

Molecular Properties

Compound Name2-acetamido-5-ethoxy-4,5,5-trifluoropentanoic acid
PubChem CID13059358
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name2-acetamido-5-ethoxy-4,5,5-trifluoropentanoic acid
SMILESCCOC(F)(F)C(F)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C9H14F3NO4/c1-3-17-9(11,12)7(10)4-6(8(15)16)13-5(2)14/h6-7H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyNWVHOHGBUVJPJF-UHFFFAOYSA-N
XLogP0.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-ethoxy-4,5,5-trifluoropentanoic acid?
The IUPAC name of 2-acetamido-5-ethoxy-4,5,5-trifluoropentanoic acid (CID 13059358) is 2-acetamido-5-ethoxy-4,5,5-trifluoropentanoic acid.
What is the SMILES notation for 2-acetamido-5-ethoxy-4,5,5-trifluoropentanoic acid?
The canonical SMILES for 2-acetamido-5-ethoxy-4,5,5-trifluoropentanoic acid is CCOC(F)(F)C(F)CC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-5-ethoxy-4,5,5-trifluoropentanoic acid?
The InChIKey is NWVHOHGBUVJPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-3-17-9(11,12)7(10)4-6(8(15)16)13-5(2)14/h6-7H,3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-5-ethoxy-4,5,5-trifluoropentanoic acid?
2-acetamido-5-ethoxy-4,5,5-trifluoropentanoic acid has a molecular weight of 257.21 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-ethoxy-4,5,5-trifluoropentanoic acid is sourced from PubChem (CID 13059358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).