4-methoxy-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]benzamide

C20H12F13NO4 — CID 3598493

About 4-methoxy-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]benzamide

4-methoxy-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]benzamide (PubChem CID 3598493) has the molecular formula C20H12F13NO4 and a molecular weight of 577.29 g/mol. Its IUPAC name is 4-methoxy-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]benzamide
• PubChem CID: 3598493
• Molecular Formula: C20H12F13NO4
• Molecular Weight: 577.29 g/mol
• Exact Mass: 577.06
• IUPAC Name: 4-methoxy-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c2)cc1
• InChI: InChI=1S/C20H12F13NO4/c1-36-13-7-5-10(6-8-13)14(35)34-12-4-2-3-11(9-12)15(21,22)17(25,26)37-18(27,28)16(23,24)19(29,30)38-20(31,32)33/h2-9H,1H3,(H,34,35)
• InChIKey: AKDHBQZPJMDRIT-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.29
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]benzamide?

The IUPAC name of 4-methoxy-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]benzamide (CID 3598493) is 4-methoxy-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]benzamide?

The canonical SMILES for 4-methoxy-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]benzamide is COc1ccc(C(=O)Nc2cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c2)cc1.

What is the InChIKey of 4-methoxy-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]benzamide?

The InChIKey is AKDHBQZPJMDRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F13NO4/c1-36-13-7-5-10(6-8-13)14(35)34-12-4-2-3-11(9-12)15(21,22)17(25,26)37-18(27,28)16(23,24)19(29,30)38-20(31,32)33/h2-9H,1H3,(H,34,35).

What are the key properties of 4-methoxy-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]benzamide?

4-methoxy-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]benzamide has a molecular weight of 577.29 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]benzamide is sourced from PubChem (CID 3598493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).