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

C25H17F9O3 — CID 145429759

IUPAC2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane
SMILESCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C25H17F9O3/c1-12-10-35-23(36-11-12)14-7-20(28)22(21(29)8-14)25(33,34)37-15-3-4-16(18(26)9-15)13-2-5-17(19(27)6-13)24(30,31)32/h2-9,12,23H,10-11H2,1H3
InChIKeyUNPMBHSVGDUUTR-UHFFFAOYSA-N
MW536.39 g/mol
LogP7.74
Rot. Bonds5

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

2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane (PubChem CID 145429759) has the molecular formula C25H17F9O3 and a molecular weight of 536.39 g/mol. Its IUPAC name is 2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane
PubChem CID145429759
Molecular FormulaC25H17F9O3
Molecular Weight536.39 g/mol
Exact Mass536.10
IUPAC Name2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane
SMILESCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C25H17F9O3/c1-12-10-35-23(36-11-12)14-7-20(28)22(21(29)8-14)25(33,34)37-15-3-4-16(18(26)9-15)13-2-5-17(19(27)6-13)24(30,31)32/h2-9,12,23H,10-11H2,1H3
InChIKeyUNPMBHSVGDUUTR-UHFFFAOYSA-N
XLogP7.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.39
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 144764097
2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane
CID 129159527
5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane
CID 59329665
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59329888
2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane
CID 129159549
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59330123
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
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
5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane
CID 59330129
4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile
CID 59328029
2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329721
5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane
CID 122577039

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane?
The IUPAC name of 2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane (CID 145429759) is 2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane?
The canonical SMILES for 2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane is CC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane?
The InChIKey is UNPMBHSVGDUUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F9O3/c1-12-10-35-23(36-11-12)14-7-20(28)22(21(29)8-14)25(33,34)37-15-3-4-16(18(26)9-15)13-2-5-17(19(27)6-13)24(30,31)32/h2-9,12,23H,10-11H2,1H3.
What are the key properties of 2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane?
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane has a molecular weight of 536.39 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 145429759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).