2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane

C19H23F5O3 — CID 122500670

IUPAC2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane
SMILESCOCC1COC(C2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)OC1
InChIInChI=1S/C19H23F5O3/c1-25-8-11-9-26-18(27-10-11)13-4-2-12(3-5-13)14-6-15(20)17(16(21)7-14)19(22,23)24/h6-7,11-13,18H,2-5,8-10H2,1H3
InChIKeyMYMHXMVJRQOWRG-UHFFFAOYSA-N
MW394.38 g/mol
LogP4.89
Rot. Bonds4

About 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane

2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane (PubChem CID 122500670) has the molecular formula C19H23F5O3 and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane
PubChem CID122500670
Molecular FormulaC19H23F5O3
Molecular Weight394.38 g/mol
Exact Mass394.16
IUPAC Name2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane
SMILESCOCC1COC(C2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)OC1
InChIInChI=1S/C19H23F5O3/c1-25-8-11-9-26-18(27-10-11)13-4-2-12(3-5-13)14-6-15(20)17(16(21)7-14)19(22,23)24/h6-7,11-13,18H,2-5,8-10H2,1H3
InChIKeyMYMHXMVJRQOWRG-UHFFFAOYSA-N
XLogP4.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 20656876
2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 134222409
5-(4-cyclohexylcyclohexyl)-1,3-difluoro-2-(trifluoromethyl)benzene
CID 162547060
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20653816
5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 67571085
2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane
CID 20653842
5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 150918398
2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane
CID 158294877
2-[2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]cyclohexyl]ethyl]-5-ethyl-1,3-dioxane
CID 20656646
1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-2-(trifluoromethyl)benzene
CID 54565948
CID 20632256
CID 20632256
8-fluoro-6-[4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene
CID 58660379

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane?
The IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane (CID 122500670) is 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane?
The canonical SMILES for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane is COCC1COC(C2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane?
The InChIKey is MYMHXMVJRQOWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F5O3/c1-25-8-11-9-26-18(27-10-11)13-4-2-12(3-5-13)14-6-15(20)17(16(21)7-14)19(22,23)24/h6-7,11-13,18H,2-5,8-10H2,1H3.
What are the key properties of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane?
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane has a molecular weight of 394.38 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane is sourced from PubChem (CID 122500670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).