2-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane

C22H31F3O3 — CID 18344118

IUPAC2-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(C(F)(F)Cc3ccc(OC)c(F)c3)OC2)CC1
InChIInChI=1S/C22H31F3O3/c1-3-4-15-5-8-17(9-6-15)18-13-27-21(28-14-18)22(24,25)12-16-7-10-20(26-2)19(23)11-16/h7,10-11,15,17-18,21H,3-6,8-9,12-14H2,1-2H3
InChIKeyVPUFFJMXQNYKDC-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.61
Rot. Bonds7

About 2-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane

2-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane (PubChem CID 18344118) has the molecular formula C22H31F3O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane
PubChem CID18344118
Molecular FormulaC22H31F3O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name2-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(C(F)(F)Cc3ccc(OC)c(F)c3)OC2)CC1
InChIInChI=1S/C22H31F3O3/c1-3-4-15-5-8-17(9-6-15)18-13-27-21(28-14-18)22(24,25)12-16-7-10-20(26-2)19(23)11-16/h7,10-11,15,17-18,21H,3-6,8-9,12-14H2,1-2H3
InChIKeyVPUFFJMXQNYKDC-UHFFFAOYSA-N
XLogP5.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane with MolForge

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Related Compounds

Benzene, 1-ethoxy-2,3-difluoro-4-((trans,trans)-4'-propyl(1,1'-bicyclohexyl)-4-yl)-
CID 11417199
Benzene, 1-ethoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)-
CID 19103501
4-Ethoxy-4'-(4-ethylcyclohexyl)-2,3-difluorobiphenyl
CID 58997815
4-Ethoxy-2,3-difluoro-4'-propyl-1,1'-biphenyl
CID 68642346
1~4~-Ethyl-3~4~-(trifluoromethoxy)-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~,2~1~,2~2~,2~3~,2~4~,2~5~,2~6~-dodecahydro-1~1~,2~1~:2~4~,3~1~-terphenyl
CID 604782
m-Dioxane, 4-(p-methoxyphenyl)-5-methyl-
CID 21890
3cHcHe2OdFP
CID 11462604
1-Butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 22184028
4a(2)-Butyl-4-ethoxy-2,3-difluoro-1,1a(2)-biphenyl
CID 60015136
4beta-(3-Fluoro-4-trifluoromethoxyphenyl)-4'beta-pentyl-1alpha,1'alpha-bicyclohexane
CID 14985102
Benzene, 1-ethoxy-2,3-difluoro-4-(trans-4-pentylcyclohexyl)-
CID 17884194
1,3-Difluor-2-difluormethoxy-5-(4-trans-propyl-[1,1-bicyclohexyl]-4-trans-yl)-benzene
CID 18659088

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The IUPAC name of 2-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane (CID 18344118) is 2-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane is CCCC1CCC(C2COC(C(F)(F)Cc3ccc(OC)c(F)c3)OC2)CC1.
What is the InChIKey of 2-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The InChIKey is VPUFFJMXQNYKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3O3/c1-3-4-15-5-8-17(9-6-15)18-13-27-21(28-14-18)22(24,25)12-16-7-10-20(26-2)19(23)11-16/h7,10-11,15,17-18,21H,3-6,8-9,12-14H2,1-2H3.
What are the key properties of 2-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
2-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane has a molecular weight of 400.48 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 18344118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).