5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane

C82H80F20O12 — CID 160669891

About 5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane

5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane (PubChem CID 160669891) has the molecular formula C82H80F20O12 and a molecular weight of 1637.49 g/mol. Its IUPAC name is 5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane
• PubChem CID: 160669891
• Molecular Formula: C82H80F20O12
• Molecular Weight: 1637.49 g/mol
• Exact Mass: 1636.53
• IUPAC Name: 5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane
• SMILES: CCCCCc1cc(F)c(OCC2COC(c3cc(F)c(F)c(F)c3)OC2)c(F)c1.CCCCc1cc(F)c(OCC2COC(c3cc(F)c(F)c(F)c3)OC2)c(F)c1.CCCc1cc(F)c(OCC2COC(c3cc(F)c(F)c(F)c3)OC2)c(F)c1.CCc1cc(F)c(OCC2COC(c3cc(F)c(F)c(F)c3)OC2)c(F)c1
• InChI: InChI=1S/C22H23F5O3.C21H21F5O3.C20H19F5O3.C19H17F5O3/c1-2-3-4-5-13-6-18(25)21(19(26)7-13)28-10-14-11-29-22(30-12-14)15-8-16(23)20(27)17(24)9-15;1-2-3-4-12-5-17(24)20(18(25)6-12)27-9-13-10-28-21(29-11-13)14-7-15(22)19(26)16(23)8-14;1-2-3-11-4-16(23)19(17(24)5-11)26-8-12-9-27-20(28-10-12)13-6-14(21)18(25)15(22)7-13;1-2-10-3-15(22)18(16(23)4-10)25-7-11-8-26-19(27-9-11)12-5-13(20)17(24)14(21)6-12/h6-9,14,22H,2-5,10-12H2,1H3;5-8,13,21H,2-4,9-11H2,1H3;4-7,12,20H,2-3,8-10H2,1H3;3-6,11,19H,2,7-9H2,1H3
• InChIKey: RMUDHDWFALAWNE-UHFFFAOYSA-N
• XLogP: 21.08
• TPSA: 110.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1637.49
LogP ≤ 5	21.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane?

The IUPAC name of 5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane (CID 160669891) is 5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane.

What is the SMILES notation for 5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane?

The canonical SMILES for 5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane is CCCCCc1cc(F)c(OCC2COC(c3cc(F)c(F)c(F)c3)OC2)c(F)c1.CCCCc1cc(F)c(OCC2COC(c3cc(F)c(F)c(F)c3)OC2)c(F)c1.CCCc1cc(F)c(OCC2COC(c3cc(F)c(F)c(F)c3)OC2)c(F)c1.CCc1cc(F)c(OCC2COC(c3cc(F)c(F)c(F)c3)OC2)c(F)c1.

What is the InChIKey of 5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane?

The InChIKey is RMUDHDWFALAWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5O3.C21H21F5O3.C20H19F5O3.C19H17F5O3/c1-2-3-4-5-13-6-18(25)21(19(26)7-13)28-10-14-11-29-22(30-12-14)15-8-16(23)20(27)17(24)9-15;1-2-3-4-12-5-17(24)20(18(25)6-12)27-9-13-10-28-21(29-11-13)14-7-15(22)19(26)16(23)8-14;1-2-3-11-4-16(23)19(17(24)5-11)26-8-12-9-27-20(28-10-12)13-6-14(21)18(25)15(22)7-13;1-2-10-3-15(22)18(16(23)4-10)25-7-11-8-26-19(27-9-11)12-5-13(20)17(24)14(21)6-12/h6-9,14,22H,2-5,10-12H2,1H3;5-8,13,21H,2-4,9-11H2,1H3;4-7,12,20H,2-3,8-10H2,1H3;3-6,11,19H,2,7-9H2,1H3.

What are the key properties of 5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane?

5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane has a molecular weight of 1637.49 g/mol, XLogP of 21.08, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane is sourced from PubChem (CID 160669891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).