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

C27H32F4O3 — CID 20656925

IUPAC5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane
SMILESCCCCC1COC(C2CCC(c3ccc(-c4ccc(OC(F)(F)F)cc4)c(F)c3)CC2)OC1
InChIInChI=1S/C27H32F4O3/c1-2-3-4-18-16-32-26(33-17-18)21-7-5-19(6-8-21)22-11-14-24(25(28)15-22)20-9-12-23(13-10-20)34-27(29,30)31/h9-15,18-19,21,26H,2-8,16-17H2,1H3
InChIKeyKKOIUCPJABWESR-UHFFFAOYSA-N
MW480.54 g/mol
LogP7.84
Rot. Bonds7

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

5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane (PubChem CID 20656925) has the molecular formula C27H32F4O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane
PubChem CID20656925
Molecular FormulaC27H32F4O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane
SMILESCCCCC1COC(C2CCC(c3ccc(-c4ccc(OC(F)(F)F)cc4)c(F)c3)CC2)OC1
InChIInChI=1S/C27H32F4O3/c1-2-3-4-18-16-32-26(33-17-18)21-7-5-19(6-8-21)22-11-14-24(25(28)15-22)20-9-12-23(13-10-20)34-27(29,30)31/h9-15,18-19,21,26H,2-8,16-17H2,1H3
InChIKeyKKOIUCPJABWESR-UHFFFAOYSA-N
XLogP7.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383648
5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 67571085
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656739
2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656717
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
(4aR,6R,8aR)-2-butyl-6-[3-fluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809174
2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane
CID 59329641
2-[[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 59329314
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59329888
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene
CID 59330126
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane (CID 20656925) is 5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane is CCCCC1COC(C2CCC(c3ccc(-c4ccc(OC(F)(F)F)cc4)c(F)c3)CC2)OC1.
What is the InChIKey of 5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane?
The InChIKey is KKOIUCPJABWESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4O3/c1-2-3-4-18-16-32-26(33-17-18)21-7-5-19(6-8-21)22-11-14-24(25(28)15-22)20-9-12-23(13-10-20)34-27(29,30)31/h9-15,18-19,21,26H,2-8,16-17H2,1H3.
What are the key properties of 5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane?
5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane has a molecular weight of 480.54 g/mol, XLogP of 7.84, 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-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20656925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).