2-[ethyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C14H13F14NO4 — CID 91741522

About 2-[ethyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-[ethyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91741522) has the molecular formula C14H13F14NO4 and a molecular weight of 525.23 g/mol. Its IUPAC name is 2-[ethyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

• Compound Name: 2-[ethyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
• PubChem CID: 91741522
• Molecular Formula: C14H13F14NO4
• Molecular Weight: 525.23 g/mol
• Exact Mass: 525.06
• IUPAC Name: 2-[ethyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
• SMILES: CCN(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H13F14NO4/c1-2-29(3-5-32-7(30)9(15,16)11(19,20)13(23,24)25)4-6-33-8(31)10(17,18)12(21,22)14(26,27)28/h2-6H2,1H3
• InChIKey: SLJMIKXHEHGGQG-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.23
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?

The IUPAC name of 2-[ethyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91741522) is 2-[ethyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

What is the SMILES notation for 2-[ethyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?

The canonical SMILES for 2-[ethyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCN(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-[ethyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?

The InChIKey is SLJMIKXHEHGGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F14NO4/c1-2-29(3-5-32-7(30)9(15,16)11(19,20)13(23,24)25)4-6-33-8(31)10(17,18)12(21,22)14(26,27)28/h2-6H2,1H3.

What are the key properties of 2-[ethyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?

2-[ethyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 525.23 g/mol, XLogP of 4.06, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91741522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).