1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate

C14H10F17NO2 — CID 121454157

About 1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate

1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate (PubChem CID 121454157) has the molecular formula C14H10F17NO2 and a molecular weight of 547.21 g/mol. Its IUPAC name is 1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate
• PubChem CID: 121454157
• Molecular Formula: C14H10F17NO2
• Molecular Weight: 547.21 g/mol
• Exact Mass: 547.04
• IUPAC Name: 1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate
• SMILES: C=CC(=O)OC(C)N(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H10F17NO2/c1-4-6(33)34-5(2)32(3)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h4-5H,1H2,2-3H3
• InChIKey: PBHCYATYFNCDRQ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.21
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate?

The IUPAC name of 1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate (CID 121454157) is 1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate.

What is the SMILES notation for 1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate?

The canonical SMILES for 1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate is C=CC(=O)OC(C)N(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate?

The InChIKey is PBHCYATYFNCDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F17NO2/c1-4-6(33)34-5(2)32(3)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h4-5H,1H2,2-3H3.

What are the key properties of 1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate?

1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate has a molecular weight of 547.21 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate is sourced from PubChem (CID 121454157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).