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

C22H23F5O3 — CID 20656593

IUPAC2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2cc(F)c(-c3ccc(OC(F)(F)F)cc3)c(F)c2)OC1
InChIInChI=1S/C22H23F5O3/c1-2-3-15-12-28-20(29-13-15)9-4-14-10-18(23)21(19(24)11-14)16-5-7-17(8-6-16)30-22(25,26)27/h5-8,10-11,15,20H,2-4,9,12-13H2,1H3
InChIKeyURSISCRBJHNJTK-UHFFFAOYSA-N
MW430.41 g/mol
LogP6.25
Rot. Bonds7

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

2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane (PubChem CID 20656593) has the molecular formula C22H23F5O3 and a molecular weight of 430.41 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
PubChem CID20656593
Molecular FormulaC22H23F5O3
Molecular Weight430.41 g/mol
Exact Mass430.16
IUPAC Name2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2cc(F)c(-c3ccc(OC(F)(F)F)cc3)c(F)c2)OC1
InChIInChI=1S/C22H23F5O3/c1-2-3-15-12-28-20(29-13-15)9-4-14-10-18(23)21(19(24)11-14)16-5-7-17(8-6-16)30-22(25,26)27/h5-8,10-11,15,20H,2-4,9,12-13H2,1H3
InChIKeyURSISCRBJHNJTK-UHFFFAOYSA-N
XLogP6.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656655
5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane
CID 20656959
2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656599
2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
CID 139875124
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656617
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
1,3-difluoro-2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-5-[2-(4-propylcyclohexyl)ethyl]benzene
CID 23297290
5,7-difluoro-2-propyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852312
2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59329005
5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane
CID 139617397
6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139952159

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane (CID 20656593) is 2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane is CCCC1COC(CCc2cc(F)c(-c3ccc(OC(F)(F)F)cc3)c(F)c2)OC1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane?
The InChIKey is URSISCRBJHNJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5O3/c1-2-3-15-12-28-20(29-13-15)9-4-14-10-18(23)21(19(24)11-14)16-5-7-17(8-6-16)30-22(25,26)27/h5-8,10-11,15,20H,2-4,9,12-13H2,1H3.
What are the key properties of 2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane?
2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane has a molecular weight of 430.41 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20656593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).