2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane

C20H17F7O4 — CID 144978948

IUPAC2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane
SMILESCC1COC(c2cc(F)c(C(F)(F)Oc3cc(F)c(OCCF)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C20H17F7O4/c1-10-8-29-19(30-9-10)11-4-13(22)17(14(23)5-11)20(26,27)31-12-6-15(24)18(16(25)7-12)28-3-2-21/h4-7,10,19H,2-3,8-9H2,1H3
InChIKeyFQTIXIYFTCATEM-UHFFFAOYSA-N
MW454.34 g/mol
LogP5.40
Rot. Bonds7

About 2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane

2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane (PubChem CID 144978948) has the molecular formula C20H17F7O4 and a molecular weight of 454.34 g/mol. Its IUPAC name is 2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane
PubChem CID144978948
Molecular FormulaC20H17F7O4
Molecular Weight454.34 g/mol
Exact Mass454.10
IUPAC Name2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane
SMILESCC1COC(c2cc(F)c(C(F)(F)Oc3cc(F)c(OCCF)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C20H17F7O4/c1-10-8-29-19(30-9-10)11-4-13(22)17(14(23)5-11)20(26,27)31-12-6-15(24)18(16(25)7-12)28-3-2-21/h4-7,10,19H,2-3,8-9H2,1H3
InChIKeyFQTIXIYFTCATEM-UHFFFAOYSA-N
XLogP5.40
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.34
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
CID 144978966
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 144764097
2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane
CID 144548694
4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol
CID 90282497
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane
CID 145429759
2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 134222409
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(5-propyloxan-2-yl)-1,3-dioxane
CID 59207574
2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane
CID 59289094
2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane
CID 158597486
2-[4-[4-[[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
CID 59330138
5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane
CID 59329665
2-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
CID 134222331

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane?
The IUPAC name of 2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane (CID 144978948) is 2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane?
The canonical SMILES for 2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane is CC1COC(c2cc(F)c(C(F)(F)Oc3cc(F)c(OCCF)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane?
The InChIKey is FQTIXIYFTCATEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F7O4/c1-10-8-29-19(30-9-10)11-4-13(22)17(14(23)5-11)20(26,27)31-12-6-15(24)18(16(25)7-12)28-3-2-21/h4-7,10,19H,2-3,8-9H2,1H3.
What are the key properties of 2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane?
2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane has a molecular weight of 454.34 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 144978948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).