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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Related Compounds

2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656604
5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane
CID 20656959
2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20653778
2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656655
2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656593
2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656599
(2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine
CID 162550184
2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
CID 139875491
2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane
CID 160755905
2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 22876825
2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
CID 139875124
2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane
CID 139872861

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).