5-propyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane

C15H21F3O3 — CID 56630145

IUPAC5-propyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C15H21F3O3/c1-2-3-11-8-19-14(20-9-11)12-4-6-13(7-5-12)21-10-15(16,17)18/h4-6,11,13-14H,2-3,7-10H2,1H3
InChIKeyYRRHNBPSGUQLNF-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.61
Rot. Bonds5

About 5-propyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane

5-propyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56630145) has the molecular formula C15H21F3O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 5-propyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-propyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56630145
Molecular FormulaC15H21F3O3
Molecular Weight306.32 g/mol
Exact Mass306.14
IUPAC Name5-propyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C15H21F3O3/c1-2-3-11-8-19-14(20-9-11)12-4-6-13(7-5-12)21-10-15(16,17)18/h4-6,11,13-14H,2-3,7-10H2,1H3
InChIKeyYRRHNBPSGUQLNF-UHFFFAOYSA-N
XLogP3.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-propyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56630145) is 5-propyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-propyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-propyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1.
What is the InChIKey of 5-propyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is YRRHNBPSGUQLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O3/c1-2-3-11-8-19-14(20-9-11)12-4-6-13(7-5-12)21-10-15(16,17)18/h4-6,11,13-14H,2-3,7-10H2,1H3.
What are the key properties of 5-propyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-propyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 306.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56630145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).