2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane

C28H37F3O3 — CID 57261176

IUPAC2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane
SMILESCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCC(F)(F)F)cc3)cc2)CO1
InChIInChI=1S/C28H37F3O3/c1-2-3-4-5-6-7-9-26-20-34-27(21-33-26)24-12-10-22(11-13-24)23-14-16-25(17-15-23)32-19-8-18-28(29,30)31/h10-17,26-27H,2-9,18-21H2,1H3
InChIKeyGKUFTKCYZFLTTI-UHFFFAOYSA-N
MW478.60 g/mol
LogP8.28
Rot. Bonds13

About 2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane

2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane (PubChem CID 57261176) has the molecular formula C28H37F3O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane.

Molecular Properties

Compound Name2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane
PubChem CID57261176
Molecular FormulaC28H37F3O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane
SMILESCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCC(F)(F)F)cc3)cc2)CO1
InChIInChI=1S/C28H37F3O3/c1-2-3-4-5-6-7-9-26-20-34-27(21-33-26)24-12-10-22(11-13-24)23-14-16-25(17-15-23)32-19-8-18-28(29,30)31/h10-17,26-27H,2-9,18-21H2,1H3
InChIKeyGKUFTKCYZFLTTI-UHFFFAOYSA-N
XLogP8.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane
CID 57028242
2-butyl-5-(4-propoxyphenyl)-1,4-dioxane
CID 56985912
4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile
CID 70418834
(2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane
CID 70419259
(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane
CID 54258152
2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
CID 87427426
(2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane
CID 54540490
2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane
CID 56990135
4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine
CID 70190504
(2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane
CID 70419032
4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenol
CID 174516369
(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane
CID 54058550

Frequently Asked Questions

What is the IUPAC name of 2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane?
The IUPAC name of 2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane (CID 57261176) is 2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane.
What is the SMILES notation for 2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane?
The canonical SMILES for 2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane is CCCCCCCCC1COC(c2ccc(-c3ccc(OCCCC(F)(F)F)cc3)cc2)CO1.
What is the InChIKey of 2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane?
The InChIKey is GKUFTKCYZFLTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3O3/c1-2-3-4-5-6-7-9-26-20-34-27(21-33-26)24-12-10-22(11-13-24)23-14-16-25(17-15-23)32-19-8-18-28(29,30)31/h10-17,26-27H,2-9,18-21H2,1H3.
What are the key properties of 2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane?
2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane has a molecular weight of 478.60 g/mol, XLogP of 8.28, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane is sourced from PubChem (CID 57261176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).