5-propyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane

C13H15F3O2 — CID 19818189

IUPAC5-propyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane
SMILESCCCC1COC(c2cc(F)c(F)c(F)c2)OC1
InChIInChI=1S/C13H15F3O2/c1-2-3-8-6-17-13(18-7-8)9-4-10(14)12(16)11(15)5-9/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyYKPATWGZZFCTCJ-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.57
Rot. Bonds3

About 5-propyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane

5-propyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane (PubChem CID 19818189) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-propyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane.

Molecular Properties

Compound Name5-propyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane
PubChem CID19818189
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name5-propyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane
SMILESCCCC1COC(c2cc(F)c(F)c(F)c2)OC1
InChIInChI=1S/C13H15F3O2/c1-2-3-8-6-17-13(18-7-8)9-4-10(14)12(16)11(15)5-9/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyYKPATWGZZFCTCJ-UHFFFAOYSA-N
XLogP3.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The IUPAC name of 5-propyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane (CID 19818189) is 5-propyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane.
What is the SMILES notation for 5-propyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The canonical SMILES for 5-propyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane is CCCC1COC(c2cc(F)c(F)c(F)c2)OC1.
What is the InChIKey of 5-propyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The InChIKey is YKPATWGZZFCTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-2-3-8-6-17-13(18-7-8)9-4-10(14)12(16)11(15)5-9/h4-5,8,13H,2-3,6-7H2,1H3.
What are the key properties of 5-propyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
5-propyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane has a molecular weight of 260.25 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane is sourced from PubChem (CID 19818189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).