2-[2-[4-[3-chloro-4-(difluoromethoxy)phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane

C22H31ClF2O3 — CID 20656638

IUPAC2-[2-[4-[3-chloro-4-(difluoromethoxy)phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCC2CCC(c3ccc(OC(F)F)c(Cl)c3)CC2)OC1
InChIInChI=1S/C22H31ClF2O3/c1-2-3-16-13-26-21(27-14-16)11-6-15-4-7-17(8-5-15)18-9-10-20(19(23)12-18)28-22(24)25/h9-10,12,15-17,21-22H,2-8,11,13-14H2,1H3
InChIKeyYRBMSSKCVYPCNU-UHFFFAOYSA-N
MW416.94 g/mol
LogP6.78
Rot. Bonds8

About 2-[2-[4-[3-chloro-4-(difluoromethoxy)phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane

2-[2-[4-[3-chloro-4-(difluoromethoxy)phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane (PubChem CID 20656638) has the molecular formula C22H31ClF2O3 and a molecular weight of 416.94 g/mol. Its IUPAC name is 2-[2-[4-[3-chloro-4-(difluoromethoxy)phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-[3-chloro-4-(difluoromethoxy)phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
PubChem CID20656638
Molecular FormulaC22H31ClF2O3
Molecular Weight416.94 g/mol
Exact Mass416.19
IUPAC Name2-[2-[4-[3-chloro-4-(difluoromethoxy)phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCC2CCC(c3ccc(OC(F)F)c(Cl)c3)CC2)OC1
InChIInChI=1S/C22H31ClF2O3/c1-2-3-16-13-26-21(27-14-16)11-6-15-4-7-17(8-5-15)18-9-10-20(19(23)12-18)28-22(24)25/h9-10,12,15-17,21-22H,2-8,11,13-14H2,1H3
InChIKeyYRBMSSKCVYPCNU-UHFFFAOYSA-N
XLogP6.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.94
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S,4S,5S,6R)-2-[2-chloro-4-[3-(trifluoromethyl)phenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137638299
(2R,3S,4S,5S,6R)-2-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137638849
2-[2-chloro-4-(trifluoromethyl)phenoxy]tetrahydro-2H-pyran
CID 11312042
2-Chloro-1-methoxy-4-[3,3,3-trifluoro-1-(4-methylphenyl)propyl]benzene
CID 177851845
2-Chloro-1-[3-(dimethoxymethyl)phenoxy]-4-(trifluoromethyl)benzene
CID 13056975
2-Chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 14580800
2-Chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 14580805
2-(3-Chloro-4-ethoxyphenyl)-3,3,3-trifluoropropyl 3-(4-fluorophenoxy)benzyl ether
CID 14580815
5-Propyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,3-dioxane
CID 15114024
2-[1,1-Difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 18344118
2-[4-[2-[4-(Difluoromethoxy)-3-fluorophenyl]-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 18344174
1-[Bromo(difluoro)methoxy]-4-[1-[2-[4-[bromo(difluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene
CID 19899568

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-chloro-4-(difluoromethoxy)phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[4-[3-chloro-4-(difluoromethoxy)phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane (CID 20656638) is 2-[2-[4-[3-chloro-4-(difluoromethoxy)phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-[3-chloro-4-(difluoromethoxy)phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[4-[3-chloro-4-(difluoromethoxy)phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane is CCCC1COC(CCC2CCC(c3ccc(OC(F)F)c(Cl)c3)CC2)OC1.
What is the InChIKey of 2-[2-[4-[3-chloro-4-(difluoromethoxy)phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
The InChIKey is YRBMSSKCVYPCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClF2O3/c1-2-3-16-13-26-21(27-14-16)11-6-15-4-7-17(8-5-15)18-9-10-20(19(23)12-18)28-22(24)25/h9-10,12,15-17,21-22H,2-8,11,13-14H2,1H3.
What are the key properties of 2-[2-[4-[3-chloro-4-(difluoromethoxy)phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
2-[2-[4-[3-chloro-4-(difluoromethoxy)phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane has a molecular weight of 416.94 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-chloro-4-(difluoromethoxy)phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20656638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).