3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid

C19H13F26NO2 — CID 163324470

About 3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid

3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid (PubChem CID 163324470) has the molecular formula C19H13F26NO2 and a molecular weight of 781.27 g/mol. Its IUPAC name is 3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid
• PubChem CID: 163324470
• Molecular Formula: C19H13F26NO2
• Molecular Weight: 781.27 g/mol
• Exact Mass: 781.05
• IUPAC Name: 3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid
• SMILES: O=C(O)CCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C19H13F26NO2/c20-8(21,10(24,25)12(28,29)14(32,33)16(36,37)18(40,41)42)2-5-46(4-1-7(47)48)6-3-9(22,23)11(26,27)13(30,31)15(34,35)17(38,39)19(43,44)45/h1-6H2,(H,47,48)
• InChIKey: XNSNNRKDRFZRAD-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.27
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid?

The IUPAC name of 3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid (CID 163324470) is 3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid.

What is the SMILES notation for 3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid?

The canonical SMILES for 3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid is O=C(O)CCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid?

The InChIKey is XNSNNRKDRFZRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F26NO2/c20-8(21,10(24,25)12(28,29)14(32,33)16(36,37)18(40,41)42)2-5-46(4-1-7(47)48)6-3-9(22,23)11(26,27)13(30,31)15(34,35)17(38,39)19(43,44)45/h1-6H2,(H,47,48).

What are the key properties of 3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid?

3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid has a molecular weight of 781.27 g/mol, XLogP of 9.02, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid is sourced from PubChem (CID 163324470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).