1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-hydroxyethoxy]propan-2-one

C21H19F7O4 — CID 20722771

About 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-hydroxyethoxy]propan-2-one

1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-hydroxyethoxy]propan-2-one (PubChem CID 20722771) has the molecular formula C21H19F7O4 and a molecular weight of 468.37 g/mol. Its IUPAC name is 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-hydroxyethoxy]propan-2-one.

Molecular Properties

• Compound Name: 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-hydroxyethoxy]propan-2-one
• PubChem CID: 20722771
• Molecular Formula: C21H19F7O4
• Molecular Weight: 468.37 g/mol
• Exact Mass: 468.12
• IUPAC Name: 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-hydroxyethoxy]propan-2-one
• SMILES: CC(=O)COC(OC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(O)c1ccc(F)cc1
• InChI: InChI=1S/C21H19F7O4/c1-11(29)10-31-19(18(30)13-3-5-17(22)6-4-13)32-12(2)14-7-15(20(23,24)25)9-16(8-14)21(26,27)28/h3-9,12,18-19,30H,10H2,1-2H3
• InChIKey: QTFCFFFBEHZSRQ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.37
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-hydroxyethoxy]propan-2-one?

The IUPAC name of 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-hydroxyethoxy]propan-2-one (CID 20722771) is 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-hydroxyethoxy]propan-2-one.

What is the SMILES notation for 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-hydroxyethoxy]propan-2-one?

The canonical SMILES for 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-hydroxyethoxy]propan-2-one is CC(=O)COC(OC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(O)c1ccc(F)cc1.

What is the InChIKey of 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-hydroxyethoxy]propan-2-one?

The InChIKey is QTFCFFFBEHZSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F7O4/c1-11(29)10-31-19(18(30)13-3-5-17(22)6-4-13)32-12(2)14-7-15(20(23,24)25)9-16(8-14)21(26,27)28/h3-9,12,18-19,30H,10H2,1-2H3.

What are the key properties of 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-hydroxyethoxy]propan-2-one?

1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-hydroxyethoxy]propan-2-one has a molecular weight of 468.37 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-hydroxyethoxy]propan-2-one is sourced from PubChem (CID 20722771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).