5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane

C22H31F3O4 — CID 22910620

IUPAC5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
SMILESCCCCCCC1COC(CCC2COC(c3cc(F)c(F)c(F)c3)OC2)OC1
InChIInChI=1S/C22H31F3O4/c1-2-3-4-5-6-15-11-26-20(27-12-15)8-7-16-13-28-22(29-14-16)17-9-18(23)21(25)19(24)10-17/h9-10,15-16,20,22H,2-8,11-14H2,1H3
InChIKeyDSRMXNSOHOVNGW-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.51
Rot. Bonds9

About 5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane

5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane (PubChem CID 22910620) has the molecular formula C22H31F3O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane.

Molecular Properties

Compound Name5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
PubChem CID22910620
Molecular FormulaC22H31F3O4
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC Name5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
SMILESCCCCCCC1COC(CCC2COC(c3cc(F)c(F)c(F)c3)OC2)OC1
InChIInChI=1S/C22H31F3O4/c1-2-3-4-5-6-15-11-26-20(27-12-15)8-7-16-13-28-22(29-14-16)17-9-18(23)21(25)19(24)10-17/h9-10,15-16,20,22H,2-8,11-14H2,1H3
InChIKeyDSRMXNSOHOVNGW-UHFFFAOYSA-N
XLogP5.51
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane with MolForge

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Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587
2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane
CID 18961528
5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane
CID 22910611
5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 150918398
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane
CID 118593455
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile
CID 22910583
5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane
CID 54073720
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 130191393
2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol
CID 54271131
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-heptyl-1,3-dioxane
CID 59330031
5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane
CID 20656959

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane?
The IUPAC name of 5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane (CID 22910620) is 5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane.
What is the SMILES notation for 5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane?
The canonical SMILES for 5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane is CCCCCCC1COC(CCC2COC(c3cc(F)c(F)c(F)c3)OC2)OC1.
What is the InChIKey of 5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane?
The InChIKey is DSRMXNSOHOVNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3O4/c1-2-3-4-5-6-15-11-26-20(27-12-15)8-7-16-13-28-22(29-14-16)17-9-18(23)21(25)19(24)10-17/h9-10,15-16,20,22H,2-8,11-14H2,1H3.
What are the key properties of 5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane?
5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane has a molecular weight of 416.48 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane is sourced from PubChem (CID 22910620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).