5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane

C18H25F3O2 — CID 19021195

IUPAC5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
SMILESCCCCCCCC1COC(c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C18H25F3O2/c1-2-3-4-5-6-7-14-12-22-17(23-13-14)15-8-10-16(11-9-15)18(19,20)21/h8-11,14,17H,2-7,12-13H2,1H3
InChIKeyZCCUVXJQVWCJCH-UHFFFAOYSA-N
MW330.39 g/mol
LogP5.73
Rot. Bonds7

About 5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane

5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane (PubChem CID 19021195) has the molecular formula C18H25F3O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
PubChem CID19021195
Molecular FormulaC18H25F3O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
SMILESCCCCCCCC1COC(c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C18H25F3O2/c1-2-3-4-5-6-7-14-12-22-17(23-13-14)15-8-10-16(11-9-15)18(19,20)21/h8-11,14,17H,2-7,12-13H2,1H3
InChIKeyZCCUVXJQVWCJCH-UHFFFAOYSA-N
XLogP5.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.39
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
5-propyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]-1,3-dioxane
CID 22876728
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
1-(4-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane
CID 13130746
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587
2-(4-butylcyclohexyl)-5-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]pyrimidine
CID 118485229
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 19738699

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane?
The IUPAC name of 5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane (CID 19021195) is 5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane.
What is the SMILES notation for 5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane?
The canonical SMILES for 5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane is CCCCCCCC1COC(c2ccc(C(F)(F)F)cc2)OC1.
What is the InChIKey of 5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane?
The InChIKey is ZCCUVXJQVWCJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O2/c1-2-3-4-5-6-7-14-12-22-17(23-13-14)15-8-10-16(11-9-15)18(19,20)21/h8-11,14,17H,2-7,12-13H2,1H3.
What are the key properties of 5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane?
5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane has a molecular weight of 330.39 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane is sourced from PubChem (CID 19021195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).