5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane

C22H22F6O3 — CID 154526955

IUPAC5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane
SMILESCCCCC1COC(c2ccc(C(F)(F)Oc3ccc(C(F)(F)F)cc3)c(F)c2)OC1
InChIInChI=1S/C22H22F6O3/c1-2-3-4-14-12-29-20(30-13-14)15-5-10-18(19(23)11-15)22(27,28)31-17-8-6-16(7-9-17)21(24,25)26/h5-11,14,20H,2-4,12-13H2,1H3
InChIKeyWDJXPGSNHCSEBF-UHFFFAOYSA-N
MW448.40 g/mol
LogP6.82
Rot. Bonds7

About 5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane

5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane (PubChem CID 154526955) has the molecular formula C22H22F6O3 and a molecular weight of 448.40 g/mol. Its IUPAC name is 5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane
PubChem CID154526955
Molecular FormulaC22H22F6O3
Molecular Weight448.40 g/mol
Exact Mass448.15
IUPAC Name5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane
SMILESCCCCC1COC(c2ccc(C(F)(F)Oc3ccc(C(F)(F)F)cc3)c(F)c2)OC1
InChIInChI=1S/C22H22F6O3/c1-2-3-4-14-12-29-20(30-13-14)15-5-10-18(19(23)11-15)22(27,28)31-17-8-6-16(7-9-17)21(24,25)26/h5-11,14,20H,2-4,12-13H2,1H3
InChIKeyWDJXPGSNHCSEBF-UHFFFAOYSA-N
XLogP6.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329563
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-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 19021195
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
2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 20653885
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 58362062
5-butyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane;5-butyl-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-butyl-2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane;2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethyl-1,3-dioxane;2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane;2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane;2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]-5-propyl-1,3-dioxane
CID 160676556
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 20653938
2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59328516
2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329517
4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane
CID 160811694

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane (CID 154526955) is 5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane is CCCCC1COC(c2ccc(C(F)(F)Oc3ccc(C(F)(F)F)cc3)c(F)c2)OC1.
What is the InChIKey of 5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane?
The InChIKey is WDJXPGSNHCSEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6O3/c1-2-3-4-14-12-29-20(30-13-14)15-5-10-18(19(23)11-15)22(27,28)31-17-8-6-16(7-9-17)21(24,25)26/h5-11,14,20H,2-4,12-13H2,1H3.
What are the key properties of 5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane?
5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane has a molecular weight of 448.40 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane is sourced from PubChem (CID 154526955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).