5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane

C34H30F6O4 — CID 145172621

IUPAC5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
SMILESCC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)OC1.CC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)OC1
InChIInChI=1S/2C17H15F3O2/c2*1-10-8-21-17(22-9-10)12-4-2-11(3-5-12)13-6-14(18)16(20)15(19)7-13/h2*2-7,10,17H,8-9H2,1H3
InChIKeyQNRUHEXRZJJXPL-UHFFFAOYSA-N
MW616.60 g/mol
LogP8.90
Rot. Bonds4

About 5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane

5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane (PubChem CID 145172621) has the molecular formula C34H30F6O4 and a molecular weight of 616.60 g/mol. Its IUPAC name is 5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
PubChem CID145172621
Molecular FormulaC34H30F6O4
Molecular Weight616.60 g/mol
Exact Mass616.20
IUPAC Name5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
SMILESCC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)OC1.CC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)OC1
InChIInChI=1S/2C17H15F3O2/c2*1-10-8-21-17(22-9-10)12-4-2-11(3-5-12)13-6-14(18)16(20)15(19)7-13/h2*2-7,10,17H,8-9H2,1H3
InChIKeyQNRUHEXRZJJXPL-UHFFFAOYSA-N
XLogP8.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.60
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine
CID 129171145
2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane
CID 144548674
2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)cyclohepta-1,3,6-trien-1-yl]phenyl]-5-methyl-1,3-dioxane
CID 144548688
2-[4-(2,3-difluorophenyl)phenyl]-5-methyl-1,3-dioxane
CID 145258461
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane
CID 130191378
2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]-5-methyl-1,3-dioxane;ethane
CID 143091536
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 144764097
2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
CID 145223015
2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite
CID 91220627
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 157263040
1,2,3-trifluoro-5-[4-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]benzene
CID 154500578
5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane
CID 130218085

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane?
The IUPAC name of 5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane (CID 145172621) is 5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane.
What is the SMILES notation for 5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane?
The canonical SMILES for 5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane is CC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)OC1.CC1COC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)OC1.
What is the InChIKey of 5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane?
The InChIKey is QNRUHEXRZJJXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H15F3O2/c2*1-10-8-21-17(22-9-10)12-4-2-11(3-5-12)13-6-14(18)16(20)15(19)7-13/h2*2-7,10,17H,8-9H2,1H3.
What are the key properties of 5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane?
5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane has a molecular weight of 616.60 g/mol, XLogP of 8.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane is sourced from PubChem (CID 145172621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).