2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane

C22H29F3O3 — CID 118593950

IUPAC2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESC=CCOc1ccc(C2CCC(C3OCC(F)(CCC)CO3)CC2)c(F)c1F
InChIInChI=1S/C22H29F3O3/c1-3-11-22(25)13-27-21(28-14-22)16-7-5-15(6-8-16)17-9-10-18(26-12-4-2)20(24)19(17)23/h4,9-10,15-16,21H,2-3,5-8,11-14H2,1H3
InChIKeyLACHKHVCHQVJKE-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.68
Rot. Bonds7

About 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane

2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane (PubChem CID 118593950) has the molecular formula C22H29F3O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
PubChem CID118593950
Molecular FormulaC22H29F3O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESC=CCOc1ccc(C2CCC(C3OCC(F)(CCC)CO3)CC2)c(F)c1F
InChIInChI=1S/C22H29F3O3/c1-3-11-22(25)13-27-21(28-14-22)16-7-5-15(6-8-16)17-9-10-18(26-12-4-2)20(24)19(17)23/h4,9-10,15-16,21H,2-3,5-8,11-14H2,1H3
InChIKeyLACHKHVCHQVJKE-UHFFFAOYSA-N
XLogP5.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane with MolForge

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Related Compounds

2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594220
2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594136
2-[4-[2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 123490034
2,3-difluoro-1-prop-2-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358467
1-[4-(4,4-dimethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-prop-2-enoxybenzene
CID 126759194
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 163533849
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870126
2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane
CID 58021340
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane
CID 58021450
5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021165
5-(4-ethenylcyclohexyl)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021262
2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837474

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane (CID 118593950) is 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane is C=CCOc1ccc(C2CCC(C3OCC(F)(CCC)CO3)CC2)c(F)c1F.
What is the InChIKey of 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
The InChIKey is LACHKHVCHQVJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O3/c1-3-11-22(25)13-27-21(28-14-22)16-7-5-15(6-8-16)17-9-10-18(26-12-4-2)20(24)19(17)23/h4,9-10,15-16,21H,2-3,5-8,11-14H2,1H3.
What are the key properties of 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane has a molecular weight of 398.47 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane is sourced from PubChem (CID 118593950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).