2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol

C22H24F4O3 — CID 126725287

About 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol

2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol (PubChem CID 126725287) has the molecular formula C22H24F4O3 and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol
• PubChem CID: 126725287
• Molecular Formula: C22H24F4O3
• Molecular Weight: 412.42 g/mol
• Exact Mass: 412.17
• IUPAC Name: 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol
• SMILES: CCCC1(C)COC(O)(CCc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C22H24F4O3/c1-3-7-21(2)12-28-22(27,29-13-21)8-6-14-4-5-16(17(23)9-14)15-10-18(24)20(26)19(25)11-15/h4-5,9-11,27H,3,6-8,12-13H2,1-2H3
• InChIKey: JDLYPNFJZFJZJQ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.42
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol?

The IUPAC name of 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol (CID 126725287) is 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol.

What is the SMILES notation for 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol?

The canonical SMILES for 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol is CCCC1(C)COC(O)(CCc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol?

The InChIKey is JDLYPNFJZFJZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4O3/c1-3-7-21(2)12-28-22(27,29-13-21)8-6-14-4-5-16(17(23)9-14)15-10-18(24)20(26)19(25)11-15/h4-5,9-11,27H,3,6-8,12-13H2,1-2H3.

What are the key properties of 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol?

2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol has a molecular weight of 412.42 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol is sourced from PubChem (CID 126725287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).