5-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane

C27H31F5O2 — CID 118858981

About 5-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane

5-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane (PubChem CID 118858981) has the molecular formula C27H31F5O2 and a molecular weight of 482.53 g/mol. Its IUPAC name is 5-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane
• PubChem CID: 118858981
• Molecular Formula: C27H31F5O2
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.22
• IUPAC Name: 5-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane
• SMILES: CCCc1ccc(C2CCC(C3COC(CCc4cc(F)c(F)c(F)c4)OC3)CC2)c(F)c1F
• InChI: InChI=1S/C27H31F5O2/c1-2-3-19-9-10-21(26(31)25(19)30)18-7-5-17(6-8-18)20-14-33-24(34-15-20)11-4-16-12-22(28)27(32)23(29)13-16/h9-10,12-13,17-18,20,24H,2-8,11,14-15H2,1H3
• InChIKey: APBREQVQJLZSHE-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane?

The IUPAC name of 5-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane (CID 118858981) is 5-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane.

What is the SMILES notation for 5-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane?

The canonical SMILES for 5-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane is CCCc1ccc(C2CCC(C3COC(CCc4cc(F)c(F)c(F)c4)OC3)CC2)c(F)c1F.

What is the InChIKey of 5-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane?

The InChIKey is APBREQVQJLZSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5O2/c1-2-3-19-9-10-21(26(31)25(19)30)18-7-5-17(6-8-18)20-14-33-24(34-15-20)11-4-16-12-22(28)27(32)23(29)13-16/h9-10,12-13,17-18,20,24H,2-8,11,14-15H2,1H3.

What are the key properties of 5-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane?

5-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane has a molecular weight of 482.53 g/mol, XLogP of 7.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane is sourced from PubChem (CID 118858981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).