2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane

C16H20F4O2 — CID 20656617

IUPAC2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2ccc(C(F)(F)F)c(F)c2)OC1
InChIInChI=1S/C16H20F4O2/c1-2-3-12-9-21-15(22-10-12)7-5-11-4-6-13(14(17)8-11)16(18,19)20/h4,6,8,12,15H,2-3,5,7,9-10H2,1H3
InChIKeyDYASXPALLXTTMB-UHFFFAOYSA-N
MW320.33 g/mol
LogP4.57
Rot. Bonds5

About 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane

2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane (PubChem CID 20656617) has the molecular formula C16H20F4O2 and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
PubChem CID20656617
Molecular FormulaC16H20F4O2
Molecular Weight320.33 g/mol
Exact Mass320.14
IUPAC Name2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2ccc(C(F)(F)F)c(F)c2)OC1
InChIInChI=1S/C16H20F4O2/c1-2-3-12-9-21-15(22-10-12)7-5-11-4-6-13(14(17)8-11)16(18,19)20/h4,6,8,12,15H,2-3,5,7,9-10H2,1H3
InChIKeyDYASXPALLXTTMB-UHFFFAOYSA-N
XLogP4.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane (CID 20656617) is 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane is CCCC1COC(CCc2ccc(C(F)(F)F)c(F)c2)OC1.
What is the InChIKey of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane?
The InChIKey is DYASXPALLXTTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4O2/c1-2-3-12-9-21-15(22-10-12)7-5-11-4-6-13(14(17)8-11)16(18,19)20/h4,6,8,12,15H,2-3,5,7,9-10H2,1H3.
What are the key properties of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane?
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane has a molecular weight of 320.33 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20656617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).