5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane

C22H33FO3 — CID 67571085

IUPAC5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane
SMILESCCCCC1COC(C2CCC(c3ccc(COC)c(F)c3)CC2)OC1
InChIInChI=1S/C22H33FO3/c1-3-4-5-16-13-25-22(26-14-16)18-8-6-17(7-9-18)19-10-11-20(15-24-2)21(23)12-19/h10-12,16-18,22H,3-9,13-15H2,1-2H3
InChIKeyTWXFBHAATLGCSY-UHFFFAOYSA-N
MW364.50 g/mol
LogP5.43
Rot. Bonds7

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

5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane (PubChem CID 67571085) has the molecular formula C22H33FO3 and a molecular weight of 364.50 g/mol. Its IUPAC name is 5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane
PubChem CID67571085
Molecular FormulaC22H33FO3
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane
SMILESCCCCC1COC(C2CCC(c3ccc(COC)c(F)c3)CC2)OC1
InChIInChI=1S/C22H33FO3/c1-3-4-5-16-13-25-22(26-14-16)18-8-6-17(7-9-18)19-10-11-20(15-24-2)21(23)12-19/h10-12,16-18,22H,3-9,13-15H2,1-2H3
InChIKeyTWXFBHAATLGCSY-UHFFFAOYSA-N
XLogP5.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.50
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane
CID 140976186
5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane
CID 20656925
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 150918398
4-cyclopropyl-2-fluoro-1-(methoxymethyl)benzene;ethane
CID 168922268
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656739
2-[4-[4-[difluoro-[3-fluoro-4-(2-fluoroethyl)phenoxy]methyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656808
2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane
CID 123698189
5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 20656876
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20656726

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane (CID 67571085) is 5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane is CCCCC1COC(C2CCC(c3ccc(COC)c(F)c3)CC2)OC1.
What is the InChIKey of 5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane?
The InChIKey is TWXFBHAATLGCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FO3/c1-3-4-5-16-13-25-22(26-14-16)18-8-6-17(7-9-18)19-10-11-20(15-24-2)21(23)12-19/h10-12,16-18,22H,3-9,13-15H2,1-2H3.
What are the key properties of 5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane?
5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane has a molecular weight of 364.50 g/mol, XLogP of 5.43, 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-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 67571085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).