5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane

C21H31F3O3 — CID 19436142

IUPAC5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
SMILESCCCCCCCCCCC1COC(c2ccc(OC(F)(F)F)cc2)OC1
InChIInChI=1S/C21H31F3O3/c1-2-3-4-5-6-7-8-9-10-17-15-25-20(26-16-17)18-11-13-19(14-12-18)27-21(22,23)24/h11-14,17,20H,2-10,15-16H2,1H3
InChIKeyDQXNZFPNSJIHPE-UHFFFAOYSA-N
MW388.47 g/mol
LogP6.78
Rot. Bonds11

About 5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane

5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane (PubChem CID 19436142) has the molecular formula C21H31F3O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
PubChem CID19436142
Molecular FormulaC21H31F3O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Name5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
SMILESCCCCCCCCCCC1COC(c2ccc(OC(F)(F)F)cc2)OC1
InChIInChI=1S/C21H31F3O3/c1-2-3-4-5-6-7-8-9-10-17-15-25-20(26-16-17)18-11-13-19(14-12-18)27-21(22,23)24/h11-14,17,20H,2-10,15-16H2,1H3
InChIKeyDQXNZFPNSJIHPE-UHFFFAOYSA-N
XLogP6.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 19021195
5-propyl-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]-1,3-dioxane
CID 22876727
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59329888
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 20653938
5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
CID 167341455
2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 20653885
2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane
CID 13130746
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane?
The IUPAC name of 5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane (CID 19436142) is 5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane.
What is the SMILES notation for 5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane?
The canonical SMILES for 5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane is CCCCCCCCCCC1COC(c2ccc(OC(F)(F)F)cc2)OC1.
What is the InChIKey of 5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane?
The InChIKey is DQXNZFPNSJIHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O3/c1-2-3-4-5-6-7-8-9-10-17-15-25-20(26-16-17)18-11-13-19(14-12-18)27-21(22,23)24/h11-14,17,20H,2-10,15-16H2,1H3.
What are the key properties of 5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane?
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane has a molecular weight of 388.47 g/mol, XLogP of 6.78, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane is sourced from PubChem (CID 19436142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).