5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane

C19H16F6O4 — CID 145009740

IUPAC5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane
SMILESCc1cc(F)c(OCC2COC(c3ccc(OC(F)(F)F)c(F)c3)OC2)c(F)c1
InChIInChI=1S/C19H16F6O4/c1-10-4-14(21)17(15(22)5-10)26-7-11-8-27-18(28-9-11)12-2-3-16(13(20)6-12)29-19(23,24)25/h2-6,11,18H,7-9H2,1H3
InChIKeyBKDHSPIHVCRTOY-UHFFFAOYSA-N
MW422.32 g/mol
LogP5.05
Rot. Bonds5

About 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane

5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane (PubChem CID 145009740) has the molecular formula C19H16F6O4 and a molecular weight of 422.32 g/mol. Its IUPAC name is 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane
PubChem CID145009740
Molecular FormulaC19H16F6O4
Molecular Weight422.32 g/mol
Exact Mass422.10
IUPAC Name5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane
SMILESCc1cc(F)c(OCC2COC(c3ccc(OC(F)(F)F)c(F)c3)OC2)c(F)c1
InChIInChI=1S/C19H16F6O4/c1-10-4-14(21)17(15(22)5-10)26-7-11-8-27-18(28-9-11)12-2-3-16(13(20)6-12)29-19(23,24)25/h2-6,11,18H,7-9H2,1H3
InChIKeyBKDHSPIHVCRTOY-UHFFFAOYSA-N
XLogP5.05
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.32
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane
CID 130218208
5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane
CID 130218085
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 140749866
5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane
CID 130218002
5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910719
5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane
CID 145009741
6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile
CID 130218141
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 20653938
2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol
CID 129171096
2-fluoro-4-(4-methylcyclohexyl)-1-(trifluoromethoxy)benzene
CID 20591351
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-fluoro-4-(3-propylcyclopentyl)-1-(trifluoromethoxy)benzene
CID 58555462

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane?
The IUPAC name of 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane (CID 145009740) is 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane.
What is the SMILES notation for 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane?
The canonical SMILES for 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane is Cc1cc(F)c(OCC2COC(c3ccc(OC(F)(F)F)c(F)c3)OC2)c(F)c1.
What is the InChIKey of 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane?
The InChIKey is BKDHSPIHVCRTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6O4/c1-10-4-14(21)17(15(22)5-10)26-7-11-8-27-18(28-9-11)12-2-3-16(13(20)6-12)29-19(23,24)25/h2-6,11,18H,7-9H2,1H3.
What are the key properties of 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane?
5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane has a molecular weight of 422.32 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane is sourced from PubChem (CID 145009740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).