2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane

C21H15F9O3 — CID 123391679

About 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane

2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane (PubChem CID 123391679) has the molecular formula C21H15F9O3 and a molecular weight of 486.33 g/mol. Its IUPAC name is 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane
• PubChem CID: 123391679
• Molecular Formula: C21H15F9O3
• Molecular Weight: 486.33 g/mol
• Exact Mass: 486.09
• IUPAC Name: 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane
• SMILES: CC=CC1COC(c2ccc(C(F)(F)Oc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2F)OC1
• InChI: InChI=1S/C21H15F9O3/c1-2-3-10-8-31-19(32-9-10)12-4-5-13(18(25)17(12)24)21(29,30)33-11-6-14(22)16(15(23)7-11)20(26,27)28/h2-7,10,19H,8-9H2,1H3
• InChIKey: ZMVGUJLENADLEG-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.33
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane?

The IUPAC name of 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane (CID 123391679) is 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane?

The canonical SMILES for 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane is CC=CC1COC(c2ccc(C(F)(F)Oc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2F)OC1.

What is the InChIKey of 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane?

The InChIKey is ZMVGUJLENADLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F9O3/c1-2-3-10-8-31-19(32-9-10)12-4-5-13(18(25)17(12)24)21(29,30)33-11-6-14(22)16(15(23)7-11)20(26,27)28/h2-7,10,19H,8-9H2,1H3.

What are the key properties of 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane?

2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane has a molecular weight of 486.33 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane is sourced from PubChem (CID 123391679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).