2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane

C25H16F10O3 — CID 129159527

IUPAC2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane
SMILESCC1COC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2F)OC1
InChIInChI=1S/C25H16F10O3/c1-11-9-36-23(37-10-11)15-4-5-16(22(30)21(15)29)25(34,35)38-13-2-3-14(17(26)8-13)12-6-18(27)20(19(28)7-12)24(31,32)33/h2-8,11,23H,9-10H2,1H3
InChIKeyLOAFILYJCGIYSR-UHFFFAOYSA-N
MW554.38 g/mol
LogP7.88
Rot. Bonds5

About 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane

2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane (PubChem CID 129159527) has the molecular formula C25H16F10O3 and a molecular weight of 554.38 g/mol. Its IUPAC name is 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane
PubChem CID129159527
Molecular FormulaC25H16F10O3
Molecular Weight554.38 g/mol
Exact Mass554.09
IUPAC Name2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane
SMILESCC1COC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2F)OC1
InChIInChI=1S/C25H16F10O3/c1-11-9-36-23(37-10-11)15-4-5-16(22(30)21(15)29)25(34,35)38-13-2-3-14(17(26)8-13)12-6-18(27)20(19(28)7-12)24(31,32)33/h2-8,11,23H,9-10H2,1H3
InChIKeyLOAFILYJCGIYSR-UHFFFAOYSA-N
XLogP7.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.38
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane
CID 123391679
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 144764097
2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane
CID 129159549
5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane
CID 129159281
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene
CID 118592726
5-[4-[(2-chloro-3-fluorophenyl)-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 144684832
2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59328273
1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene
CID 129159536
2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane
CID 122500637
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;ethane
CID 145464155
1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene
CID 129159440

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane?
The IUPAC name of 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane (CID 129159527) is 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane?
The canonical SMILES for 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane is CC1COC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2F)OC1.
What is the InChIKey of 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane?
The InChIKey is LOAFILYJCGIYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F10O3/c1-11-9-36-23(37-10-11)15-4-5-16(22(30)21(15)29)25(34,35)38-13-2-3-14(17(26)8-13)12-6-18(27)20(19(28)7-12)24(31,32)33/h2-8,11,23H,9-10H2,1H3.
What are the key properties of 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane?
2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane has a molecular weight of 554.38 g/mol, XLogP of 7.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 129159527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).