2-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane

C21H28F4O2 — CID 18344161

IUPAC2-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(C(F)(F)Cc3ccc(F)c(F)c3)CC2)OC1
InChIInChI=1S/C21H28F4O2/c1-2-3-15-12-26-20(27-13-15)16-5-7-17(8-6-16)21(24,25)11-14-4-9-18(22)19(23)10-14/h4,9-10,15-17,20H,2-3,5-8,11-13H2,1H3
InChIKeyOOQBRFXCIXNFQS-UHFFFAOYSA-N
MW388.45 g/mol
LogP5.74
Rot. Bonds6

About 2-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane

2-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane (PubChem CID 18344161) has the molecular formula C21H28F4O2 and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane
PubChem CID18344161
Molecular FormulaC21H28F4O2
Molecular Weight388.45 g/mol
Exact Mass388.20
IUPAC Name2-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(C(F)(F)Cc3ccc(F)c(F)c3)CC2)OC1
InChIInChI=1S/C21H28F4O2/c1-2-3-15-12-26-20(27-13-15)16-5-7-17(8-6-16)21(24,25)11-14-4-9-18(22)19(23)10-14/h4,9-10,15-17,20H,2-3,5-8,11-13H2,1H3
InChIKeyOOQBRFXCIXNFQS-UHFFFAOYSA-N
XLogP5.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane (CID 18344161) is 2-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane is CCCC1COC(C2CCC(C(F)(F)Cc3ccc(F)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane?
The InChIKey is OOQBRFXCIXNFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F4O2/c1-2-3-15-12-26-20(27-13-15)16-5-7-17(8-6-16)21(24,25)11-14-4-9-18(22)19(23)10-14/h4,9-10,15-17,20H,2-3,5-8,11-13H2,1H3.
What are the key properties of 2-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane?
2-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane has a molecular weight of 388.45 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 18344161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).