2,2,2-trifluoro-N-methyl-1-[4-[1-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenoxy]propoxy]phenyl]ethanamine

C21H24F6N2O2 — CID 88586174

About 2,2,2-trifluoro-N-methyl-1-[4-[1-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenoxy]propoxy]phenyl]ethanamine

2,2,2-trifluoro-N-methyl-1-[4-[1-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenoxy]propoxy]phenyl]ethanamine (PubChem CID 88586174) has the molecular formula C21H24F6N2O2 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-methyl-1-[4-[1-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenoxy]propoxy]phenyl]ethanamine.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-methyl-1-[4-[1-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenoxy]propoxy]phenyl]ethanamine
• PubChem CID: 88586174
• Molecular Formula: C21H24F6N2O2
• Molecular Weight: 450.42 g/mol
• Exact Mass: 450.17
• IUPAC Name: 2,2,2-trifluoro-N-methyl-1-[4-[1-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenoxy]propoxy]phenyl]ethanamine
• SMILES: CCC(Oc1ccc(C(NC)C(F)(F)F)cc1)Oc1ccc(C(NC)C(F)(F)F)cc1
• InChI: InChI=1S/C21H24F6N2O2/c1-4-17(30-15-9-5-13(6-10-15)18(28-2)20(22,23)24)31-16-11-7-14(8-12-16)19(29-3)21(25,26)27/h5-12,17-19,28-29H,4H2,1-3H3
• InChIKey: WNUHXFLEMMELCY-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 42.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.42
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-methyl-1-[4-[1-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenoxy]propoxy]phenyl]ethanamine?

The IUPAC name of 2,2,2-trifluoro-N-methyl-1-[4-[1-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenoxy]propoxy]phenyl]ethanamine (CID 88586174) is 2,2,2-trifluoro-N-methyl-1-[4-[1-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenoxy]propoxy]phenyl]ethanamine.

What is the SMILES notation for 2,2,2-trifluoro-N-methyl-1-[4-[1-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenoxy]propoxy]phenyl]ethanamine?

The canonical SMILES for 2,2,2-trifluoro-N-methyl-1-[4-[1-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenoxy]propoxy]phenyl]ethanamine is CCC(Oc1ccc(C(NC)C(F)(F)F)cc1)Oc1ccc(C(NC)C(F)(F)F)cc1.

What is the InChIKey of 2,2,2-trifluoro-N-methyl-1-[4-[1-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenoxy]propoxy]phenyl]ethanamine?

The InChIKey is WNUHXFLEMMELCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6N2O2/c1-4-17(30-15-9-5-13(6-10-15)18(28-2)20(22,23)24)31-16-11-7-14(8-12-16)19(29-3)21(25,26)27/h5-12,17-19,28-29H,4H2,1-3H3.

What are the key properties of 2,2,2-trifluoro-N-methyl-1-[4-[1-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenoxy]propoxy]phenyl]ethanamine?

2,2,2-trifluoro-N-methyl-1-[4-[1-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenoxy]propoxy]phenyl]ethanamine has a molecular weight of 450.42 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-methyl-1-[4-[1-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenoxy]propoxy]phenyl]ethanamine is sourced from PubChem (CID 88586174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).