[5-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]-2-methoxyphenyl] 2,2,3,3,3-pentafluoropropanoate

C16H6F15NO5 — CID 91710808

About [5-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]-2-methoxyphenyl] 2,2,3,3,3-pentafluoropropanoate

[5-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]-2-methoxyphenyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91710808) has the molecular formula C16H6F15NO5 and a molecular weight of 577.20 g/mol. Its IUPAC name is [5-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]-2-methoxyphenyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

• Compound Name: [5-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]-2-methoxyphenyl] 2,2,3,3,3-pentafluoropropanoate
• PubChem CID: 91710808
• Molecular Formula: C16H6F15NO5
• Molecular Weight: 577.20 g/mol
• Exact Mass: 577.00
• IUPAC Name: [5-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]-2-methoxyphenyl] 2,2,3,3,3-pentafluoropropanoate
• SMILES: COc1ccc(N(C(=O)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)F)cc1OC(=O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C16H6F15NO5/c1-36-6-3-2-5(4-7(6)37-10(35)13(21,22)16(29,30)31)32(8(33)11(17,18)14(23,24)25)9(34)12(19,20)15(26,27)28/h2-4H,1H3
• InChIKey: FBRQMXRLZNMRDL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.20
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]-2-methoxyphenyl] 2,2,3,3,3-pentafluoropropanoate?

The IUPAC name of [5-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]-2-methoxyphenyl] 2,2,3,3,3-pentafluoropropanoate (CID 91710808) is [5-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]-2-methoxyphenyl] 2,2,3,3,3-pentafluoropropanoate.

What is the SMILES notation for [5-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]-2-methoxyphenyl] 2,2,3,3,3-pentafluoropropanoate?

The canonical SMILES for [5-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]-2-methoxyphenyl] 2,2,3,3,3-pentafluoropropanoate is COc1ccc(N(C(=O)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)F)cc1OC(=O)C(F)(F)C(F)(F)F.

What is the InChIKey of [5-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]-2-methoxyphenyl] 2,2,3,3,3-pentafluoropropanoate?

The InChIKey is FBRQMXRLZNMRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F15NO5/c1-36-6-3-2-5(4-7(6)37-10(35)13(21,22)16(29,30)31)32(8(33)11(17,18)14(23,24)25)9(34)12(19,20)15(26,27)28/h2-4H,1H3.

What are the key properties of [5-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]-2-methoxyphenyl] 2,2,3,3,3-pentafluoropropanoate?

[5-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]-2-methoxyphenyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 577.20 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]-2-methoxyphenyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91710808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).