2-[difluoro-[1,1,2,2-tetrafluoroethyl-(1,1,2,2-tetrafluoro-2-methoxyethyl)amino]methyl]-2,3,3,3-tetrafluoropropanoic acid

C9H5F14NO3 — CID 89342504

About 2-[difluoro-[1,1,2,2-tetrafluoroethyl-(1,1,2,2-tetrafluoro-2-methoxyethyl)amino]methyl]-2,3,3,3-tetrafluoropropanoic acid

2-[difluoro-[1,1,2,2-tetrafluoroethyl-(1,1,2,2-tetrafluoro-2-methoxyethyl)amino]methyl]-2,3,3,3-tetrafluoropropanoic acid (PubChem CID 89342504) has the molecular formula C9H5F14NO3 and a molecular weight of 441.12 g/mol. Its IUPAC name is 2-[difluoro-[1,1,2,2-tetrafluoroethyl-(1,1,2,2-tetrafluoro-2-methoxyethyl)amino]methyl]-2,3,3,3-tetrafluoropropanoic acid.

Molecular Properties

• Compound Name: 2-[difluoro-[1,1,2,2-tetrafluoroethyl-(1,1,2,2-tetrafluoro-2-methoxyethyl)amino]methyl]-2,3,3,3-tetrafluoropropanoic acid
• PubChem CID: 89342504
• Molecular Formula: C9H5F14NO3
• Molecular Weight: 441.12 g/mol
• Exact Mass: 441.00
• IUPAC Name: 2-[difluoro-[1,1,2,2-tetrafluoroethyl-(1,1,2,2-tetrafluoro-2-methoxyethyl)amino]methyl]-2,3,3,3-tetrafluoropropanoic acid
• SMILES: COC(F)(F)C(F)(F)N(C(F)(F)C(F)F)C(F)(F)C(F)(C(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H5F14NO3/c1-27-9(22,23)8(20,21)24(5(13,14)2(10)11)7(18,19)4(12,3(25)26)6(15,16)17/h2H,1H3,(H,25,26)
• InChIKey: OYFVCKBZNOBCJY-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.12
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[1,1,2,2-tetrafluoroethyl-(1,1,2,2-tetrafluoro-2-methoxyethyl)amino]methyl]-2,3,3,3-tetrafluoropropanoic acid?

The IUPAC name of 2-[difluoro-[1,1,2,2-tetrafluoroethyl-(1,1,2,2-tetrafluoro-2-methoxyethyl)amino]methyl]-2,3,3,3-tetrafluoropropanoic acid (CID 89342504) is 2-[difluoro-[1,1,2,2-tetrafluoroethyl-(1,1,2,2-tetrafluoro-2-methoxyethyl)amino]methyl]-2,3,3,3-tetrafluoropropanoic acid.

What is the SMILES notation for 2-[difluoro-[1,1,2,2-tetrafluoroethyl-(1,1,2,2-tetrafluoro-2-methoxyethyl)amino]methyl]-2,3,3,3-tetrafluoropropanoic acid?

The canonical SMILES for 2-[difluoro-[1,1,2,2-tetrafluoroethyl-(1,1,2,2-tetrafluoro-2-methoxyethyl)amino]methyl]-2,3,3,3-tetrafluoropropanoic acid is COC(F)(F)C(F)(F)N(C(F)(F)C(F)F)C(F)(F)C(F)(C(=O)O)C(F)(F)F.

What is the InChIKey of 2-[difluoro-[1,1,2,2-tetrafluoroethyl-(1,1,2,2-tetrafluoro-2-methoxyethyl)amino]methyl]-2,3,3,3-tetrafluoropropanoic acid?

The InChIKey is OYFVCKBZNOBCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F14NO3/c1-27-9(22,23)8(20,21)24(5(13,14)2(10)11)7(18,19)4(12,3(25)26)6(15,16)17/h2H,1H3,(H,25,26).

What are the key properties of 2-[difluoro-[1,1,2,2-tetrafluoroethyl-(1,1,2,2-tetrafluoro-2-methoxyethyl)amino]methyl]-2,3,3,3-tetrafluoropropanoic acid?

2-[difluoro-[1,1,2,2-tetrafluoroethyl-(1,1,2,2-tetrafluoro-2-methoxyethyl)amino]methyl]-2,3,3,3-tetrafluoropropanoic acid has a molecular weight of 441.12 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-[1,1,2,2-tetrafluoroethyl-(1,1,2,2-tetrafluoro-2-methoxyethyl)amino]methyl]-2,3,3,3-tetrafluoropropanoic acid is sourced from PubChem (CID 89342504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).