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

C22H29F5O3 — CID 18344174

IUPAC2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(C(F)(F)Cc3ccc(OC(F)F)c(F)c3)CC2)OC1
InChIInChI=1S/C22H29F5O3/c1-2-3-15-12-28-20(29-13-15)16-5-7-17(8-6-16)22(26,27)11-14-4-9-19(18(23)10-14)30-21(24)25/h4,9-10,15-17,20-21H,2-3,5-8,11-13H2,1H3
InChIKeyJQKOYPBCAITRTG-UHFFFAOYSA-N
MW436.46 g/mol
LogP6.20
Rot. Bonds8

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

2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane (PubChem CID 18344174) has the molecular formula C22H29F5O3 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane
PubChem CID18344174
Molecular FormulaC22H29F5O3
Molecular Weight436.46 g/mol
Exact Mass436.20
IUPAC Name2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(C(F)(F)Cc3ccc(OC(F)F)c(F)c3)CC2)OC1
InChIInChI=1S/C22H29F5O3/c1-2-3-15-12-28-20(29-13-15)16-5-7-17(8-6-16)22(26,27)11-14-4-9-19(18(23)10-14)30-21(24)25/h4,9-10,15-17,20-21H,2-3,5-8,11-13H2,1H3
InChIKeyJQKOYPBCAITRTG-UHFFFAOYSA-N
XLogP6.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane (CID 18344174) is 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane is CCCC1COC(C2CCC(C(F)(F)Cc3ccc(OC(F)F)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane?
The InChIKey is JQKOYPBCAITRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F5O3/c1-2-3-15-12-28-20(29-13-15)16-5-7-17(8-6-16)22(26,27)11-14-4-9-19(18(23)10-14)30-21(24)25/h4,9-10,15-17,20-21H,2-3,5-8,11-13H2,1H3.
What are the key properties of 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane?
2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane has a molecular weight of 436.46 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]-1,1-difluoroethyl]cyclohexyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 18344174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).