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

C15H19F3O2 — CID 20656959

IUPAC5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane
SMILESCCCC1COC(CCc2cc(F)c(F)c(F)c2)OC1
InChIInChI=1S/C15H19F3O2/c1-2-3-11-8-19-14(20-9-11)5-4-10-6-12(16)15(18)13(17)7-10/h6-7,11,14H,2-5,8-9H2,1H3
InChIKeyNXZKSTONIWVRBJ-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.83
Rot. Bonds5

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

5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane (PubChem CID 20656959) has the molecular formula C15H19F3O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane
PubChem CID20656959
Molecular FormulaC15H19F3O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane
SMILESCCCC1COC(CCc2cc(F)c(F)c(F)c2)OC1
InChIInChI=1S/C15H19F3O2/c1-2-3-11-8-19-14(20-9-11)5-4-10-6-12(16)15(18)13(17)7-10/h6-7,11,14H,2-5,8-9H2,1H3
InChIKeyNXZKSTONIWVRBJ-UHFFFAOYSA-N
XLogP3.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.83
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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Related Compounds

2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656655
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656617
2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656599
5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane
CID 166662193
2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656593
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 139857975
2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656604
2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20653778
5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane
CID 139873146
2,5-dipropyl-1,3-dioxane
CID 21043213
2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
CID 139875491
1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene
CID 58555509

Frequently Asked Questions

What is the IUPAC name of 5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane?
The IUPAC name of 5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane (CID 20656959) is 5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane.
What is the SMILES notation for 5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane?
The canonical SMILES for 5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane is CCCC1COC(CCc2cc(F)c(F)c(F)c2)OC1.
What is the InChIKey of 5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane?
The InChIKey is NXZKSTONIWVRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2/c1-2-3-11-8-19-14(20-9-11)5-4-10-6-12(16)15(18)13(17)7-10/h6-7,11,14H,2-5,8-9H2,1H3.
What are the key properties of 5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane?
5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane has a molecular weight of 288.31 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane is sourced from PubChem (CID 20656959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).