2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite

C24H18F8O3 — CID 91220627

About 2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite

2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite (PubChem CID 91220627) has the molecular formula C24H18F8O3 and a molecular weight of 506.39 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite.

Molecular Properties

• Compound Name: 2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite
• PubChem CID: 91220627
• Molecular Formula: C24H18F8O3
• Molecular Weight: 506.39 g/mol
• Exact Mass: 506.11
• IUPAC Name: 2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite
• SMILES: CC1COC(c2ccc(-c3cc(F)c(CF)c(F)c3)c(F)c2)OC1.FOc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C18H16F4O2.C6H2F4O/c1-10-8-23-18(24-9-10)11-2-3-13(15(20)4-11)12-5-16(21)14(7-19)17(22)6-12;7-4-1-3(11-10)2-5(8)6(4)9/h2-6,10,18H,7-9H2,1H3;1-2H
• InChIKey: OBMMCVMQZAMFGV-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
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-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite?

The IUPAC name of 2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite (CID 91220627) is 2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite.

What is the SMILES notation for 2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite?

The canonical SMILES for 2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite is CC1COC(c2ccc(-c3cc(F)c(CF)c(F)c3)c(F)c2)OC1.FOc1cc(F)c(F)c(F)c1.

What is the InChIKey of 2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite?

The InChIKey is OBMMCVMQZAMFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4O2.C6H2F4O/c1-10-8-23-18(24-9-10)11-2-3-13(15(20)4-11)12-5-16(21)14(7-19)17(22)6-12;7-4-1-3(11-10)2-5(8)6(4)9/h2-6,10,18H,7-9H2,1H3;1-2H.

What are the key properties of 2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite?

2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite has a molecular weight of 506.39 g/mol, XLogP of 7.29, 4 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-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite is sourced from PubChem (CID 91220627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).