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

C16H19F5O2 — CID 20656598

IUPAC2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2cc(F)c(C(F)(F)F)c(F)c2)OC1
InChIInChI=1S/C16H19F5O2/c1-2-3-11-8-22-14(23-9-11)5-4-10-6-12(17)15(13(18)7-10)16(19,20)21/h6-7,11,14H,2-5,8-9H2,1H3
InChIKeyPQGGEQARCCDPEQ-UHFFFAOYSA-N
MW338.32 g/mol
LogP4.71
Rot. Bonds5

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

2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane (PubChem CID 20656598) has the molecular formula C16H19F5O2 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
PubChem CID20656598
Molecular FormulaC16H19F5O2
Molecular Weight338.32 g/mol
Exact Mass338.13
IUPAC Name2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2cc(F)c(C(F)(F)F)c(F)c2)OC1
InChIInChI=1S/C16H19F5O2/c1-2-3-11-8-22-14(23-9-11)5-4-10-6-12(17)15(13(18)7-10)16(19,20)21/h6-7,11,14H,2-5,8-9H2,1H3
InChIKeyPQGGEQARCCDPEQ-UHFFFAOYSA-N
XLogP4.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane (CID 20656598) is 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane is CCCC1COC(CCc2cc(F)c(C(F)(F)F)c(F)c2)OC1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane?
The InChIKey is PQGGEQARCCDPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5O2/c1-2-3-11-8-22-14(23-9-11)5-4-10-6-12(17)15(13(18)7-10)16(19,20)21/h6-7,11,14H,2-5,8-9H2,1H3.
What are the key properties of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane?
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane has a molecular weight of 338.32 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20656598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).