N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane

C₂₀H₂₁F₄NO₃ — CID 156827594

About N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane

N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane (PubChem CID 156827594) has the molecular formula C₂₀H₂₁F₄NO₃ and a molecular weight of 399.38 g/mol. Its IUPAC name is N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane.

Molecular Properties

• Compound Name: N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane
• PubChem CID: 156827594
• Molecular Formula: C₂₀H₂₁F₄NO₃
• Molecular Weight: 399.38 g/mol
• Exact Mass: 399.15
• IUPAC Name: N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane
• SMILES: CC.O=CCC(Oc1ccc(F)c(C(F)(F)F)c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C18H15F4NO3.C2H6/c19-15-7-6-13(10-14(15)18(20,21)22)26-16(8-9-24)17(25)23-11-12-4-2-1-3-5-12;1-2/h1-7,9-10,16H,8,11H2,(H,23,25);1-2H3
• InChIKey: NROGFPVLNJFKSC-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.38
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane?

The IUPAC name of N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane (CID 156827594) is N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane.

What is the SMILES notation for N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane?

The canonical SMILES for N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane is CC.O=CCC(Oc1ccc(F)c(C(F)(F)F)c1)C(=O)NCc1ccccc1.

What is the InChIKey of N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane?

The InChIKey is NROGFPVLNJFKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO3.C2H6/c19-15-7-6-13(10-14(15)18(20,21)22)26-16(8-9-24)17(25)23-11-12-4-2-1-3-5-12;1-2/h1-7,9-10,16H,8,11H2,(H,23,25);1-2H3.

What are the key properties of N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane?

N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane has a molecular weight of 399.38 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane is sourced from PubChem (CID 156827594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156827594 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.