(2,4,6-trifluorophenyl) 3-[5-[2-(2-aminoethoxy)ethoxy]pentoxy]propanoate

C18H26F3NO5 — CID 170719246

About (2,4,6-trifluorophenyl) 3-[5-[2-(2-aminoethoxy)ethoxy]pentoxy]propanoate

(2,4,6-trifluorophenyl) 3-[5-[2-(2-aminoethoxy)ethoxy]pentoxy]propanoate (PubChem CID 170719246) has the molecular formula C18H26F3NO5 and a molecular weight of 393.40 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[5-[2-(2-aminoethoxy)ethoxy]pentoxy]propanoate.

Molecular Properties

• Compound Name: (2,4,6-trifluorophenyl) 3-[5-[2-(2-aminoethoxy)ethoxy]pentoxy]propanoate
• PubChem CID: 170719246
• Molecular Formula: C18H26F3NO5
• Molecular Weight: 393.40 g/mol
• Exact Mass: 393.18
• IUPAC Name: (2,4,6-trifluorophenyl) 3-[5-[2-(2-aminoethoxy)ethoxy]pentoxy]propanoate
• SMILES: NCCOCCOCCCCCOCCC(=O)Oc1c(F)cc(F)cc1F
• InChI: InChI=1S/C18H26F3NO5/c19-14-12-15(20)18(16(21)13-14)27-17(23)4-8-24-6-2-1-3-7-25-10-11-26-9-5-22/h12-13H,1-11,22H2
• InChIKey: DVPKMKHUHAHCKV-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 80.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.40
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trifluorophenyl) 3-[5-[2-(2-aminoethoxy)ethoxy]pentoxy]propanoate?

The IUPAC name of (2,4,6-trifluorophenyl) 3-[5-[2-(2-aminoethoxy)ethoxy]pentoxy]propanoate (CID 170719246) is (2,4,6-trifluorophenyl) 3-[5-[2-(2-aminoethoxy)ethoxy]pentoxy]propanoate.

What is the SMILES notation for (2,4,6-trifluorophenyl) 3-[5-[2-(2-aminoethoxy)ethoxy]pentoxy]propanoate?

The canonical SMILES for (2,4,6-trifluorophenyl) 3-[5-[2-(2-aminoethoxy)ethoxy]pentoxy]propanoate is NCCOCCOCCCCCOCCC(=O)Oc1c(F)cc(F)cc1F.

What is the InChIKey of (2,4,6-trifluorophenyl) 3-[5-[2-(2-aminoethoxy)ethoxy]pentoxy]propanoate?

The InChIKey is DVPKMKHUHAHCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO5/c19-14-12-15(20)18(16(21)13-14)27-17(23)4-8-24-6-2-1-3-7-25-10-11-26-9-5-22/h12-13H,1-11,22H2.

What are the key properties of (2,4,6-trifluorophenyl) 3-[5-[2-(2-aminoethoxy)ethoxy]pentoxy]propanoate?

(2,4,6-trifluorophenyl) 3-[5-[2-(2-aminoethoxy)ethoxy]pentoxy]propanoate has a molecular weight of 393.40 g/mol, XLogP of 2.58, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trifluorophenyl) 3-[5-[2-(2-aminoethoxy)ethoxy]pentoxy]propanoate is sourced from PubChem (CID 170719246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).