2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane

C24H24F6O3 — CID 143091550

IUPAC2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
SMILESCC1CCC(C2COC(c3cc(F)c(C(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)OC2)CC1
InChIInChI=1S/C24H24F6O3/c1-12-2-4-13(5-3-12)15-10-31-24(32-11-15)14-6-17(25)21(18(26)7-14)23(30)33-16-8-19(27)22(29)20(28)9-16/h6-9,12-13,15,23-24H,2-5,10-11H2,1H3
InChIKeyOOTLDTKBJWDQIK-UHFFFAOYSA-N
MW474.44 g/mol
LogP6.92
Rot. Bonds5

About 2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane

2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane (PubChem CID 143091550) has the molecular formula C24H24F6O3 and a molecular weight of 474.44 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
PubChem CID143091550
Molecular FormulaC24H24F6O3
Molecular Weight474.44 g/mol
Exact Mass474.16
IUPAC Name2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
SMILESCC1CCC(C2COC(c3cc(F)c(C(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)OC2)CC1
InChIInChI=1S/C24H24F6O3/c1-12-2-4-13(5-3-12)15-10-31-24(32-11-15)14-6-17(25)21(18(26)7-14)23(30)33-16-8-19(27)22(29)20(28)9-16/h6-9,12-13,15,23-24H,2-5,10-11H2,1H3
InChIKeyOOTLDTKBJWDQIK-UHFFFAOYSA-N
XLogP6.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.44
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane with MolForge

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Related Compounds

2-[4-(difluoromethoxy)-3,5-difluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen
CID 159010713
2-(3,5-difluoro-4-methylphenyl)-5-(4-methylcyclohexyl)-1,3-dioxane
CID 21136668
[2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluoro-5-(5-methyloxan-2-yl)phenyl]phosphane;ethane
CID 144529300
1,3-difluoro-5-(fluoromethoxy)-2-methylbenzene;5-(5-methyloxan-2-yl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane
CID 90811057
2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
CID 58151025
5-cyclopropyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 121404000
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(5-propyloxan-2-yl)-1,3-dioxane
CID 59207574
1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 163858188
CID 59076863
CID 59076863
2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane
CID 91603709
2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile
CID 54568073
2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane
CID 19738712

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
The IUPAC name of 2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane (CID 143091550) is 2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane is CC1CCC(C2COC(c3cc(F)c(C(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)OC2)CC1.
What is the InChIKey of 2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
The InChIKey is OOTLDTKBJWDQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6O3/c1-12-2-4-13(5-3-12)15-10-31-24(32-11-15)14-6-17(25)21(18(26)7-14)23(30)33-16-8-19(27)22(29)20(28)9-16/h6-9,12-13,15,23-24H,2-5,10-11H2,1H3.
What are the key properties of 2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane has a molecular weight of 474.44 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 143091550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).