2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol

C21H19F7O4 — CID 126725199

About 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol (PubChem CID 126725199) has the molecular formula C21H19F7O4 and a molecular weight of 468.37 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol
• PubChem CID: 126725199
• Molecular Formula: C21H19F7O4
• Molecular Weight: 468.37 g/mol
• Exact Mass: 468.12
• IUPAC Name: 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol
• SMILES: CCCC1(C)COC(O)(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C21H19F7O4/c1-3-4-19(2)9-30-21(29,31-10-19)11-5-13(22)17(14(23)6-11)20(27,28)32-12-7-15(24)18(26)16(25)8-12/h5-8,29H,3-4,9-10H2,1-2H3
• InChIKey: PYLREXGGBMPRAU-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.37
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol?

The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol (CID 126725199) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol.

What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol?

The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol is CCCC1(C)COC(O)(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol?

The InChIKey is PYLREXGGBMPRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F7O4/c1-3-4-19(2)9-30-21(29,31-10-19)11-5-13(22)17(14(23)6-11)20(27,28)32-12-7-15(24)18(26)16(25)8-12/h5-8,29H,3-4,9-10H2,1-2H3.

What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol?

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol has a molecular weight of 468.37 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol is sourced from PubChem (CID 126725199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).