2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexyl]-1,3-dioxolane

C22H33F5O3 — CID 59010772

IUPAC2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexyl]-1,3-dioxolane
SMILESFC1CC(OC(F)(F)C2CCC(C3CCC(C4OCCO4)CC3)CC2)CC(F)C1F
InChIInChI=1S/C22H33F5O3/c23-18-11-17(12-19(24)20(18)25)30-22(26,27)16-7-5-14(6-8-16)13-1-3-15(4-2-13)21-28-9-10-29-21/h13-21H,1-12H2
InChIKeyPISAEUZTCVCKEB-UHFFFAOYSA-N
MW440.49 g/mol
LogP5.76
Rot. Bonds5

About 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexyl]-1,3-dioxolane

2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexyl]-1,3-dioxolane (PubChem CID 59010772) has the molecular formula C22H33F5O3 and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexyl]-1,3-dioxolane
PubChem CID59010772
Molecular FormulaC22H33F5O3
Molecular Weight440.49 g/mol
Exact Mass440.23
IUPAC Name2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexyl]-1,3-dioxolane
SMILESFC1CC(OC(F)(F)C2CCC(C3CCC(C4OCCO4)CC3)CC2)CC(F)C1F
InChIInChI=1S/C22H33F5O3/c23-18-11-17(12-19(24)20(18)25)30-22(26,27)16-7-5-14(6-8-16)13-1-3-15(4-2-13)21-28-9-10-29-21/h13-21H,1-12H2
InChIKeyPISAEUZTCVCKEB-UHFFFAOYSA-N
XLogP5.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexyl]-1,3-dioxolane with MolForge

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Related Compounds

1-[2-(Cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[1,1,1,3,3,3-hexafluoro-2-(2-propoxyethoxy)propan-2-yl]cyclohexane
CID 20743889
1-[2-(Cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(1,1,1,3,3,3-hexafluoro-2-propan-2-yloxypropan-2-yl)cyclohexane
CID 20743891
1,4-Bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 20743904
1-(4-(1,4-Dioxaspiro[4,5]decyl)cyclohexyl)-2-fluoroethane
CID 21459470
2-[4-[4-[3,5-Difluoro-4-(trifluoromethoxy)cyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane
CID 87171869
2-[4-[Difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane
CID 89407831
2-[4-[[4-[4-[Difluoro(trifluoromethoxy)methyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-5-ethoxy-1,3-dioxane
CID 90179948
1-[2-(Cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[1,1,1,3,3,3-hexafluoro-2-(2-propoxyethoxy)propan-2-yl]cyclohexane;fluoromethane
CID 91548015
2-[4-[4-[Difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]-5-methyl-1,3-dioxane
CID 126547986
8-[4-(5,5,5-Trifluoropentyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane
CID 132238062
2-[4-[4-[4-(Difluoromethoxy)-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane
CID 135252209
3-[1,1,2,2-Tetrafluoro-2-(4-propylcyclohexyl)ethyl]-1,4-dioxaspiro[4.5]decane
CID 140121826

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexyl]-1,3-dioxolane?
The IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexyl]-1,3-dioxolane (CID 59010772) is 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexyl]-1,3-dioxolane.
What is the SMILES notation for 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexyl]-1,3-dioxolane?
The canonical SMILES for 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexyl]-1,3-dioxolane is FC1CC(OC(F)(F)C2CCC(C3CCC(C4OCCO4)CC3)CC2)CC(F)C1F.
What is the InChIKey of 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexyl]-1,3-dioxolane?
The InChIKey is PISAEUZTCVCKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F5O3/c23-18-11-17(12-19(24)20(18)25)30-22(26,27)16-7-5-14(6-8-16)13-1-3-15(4-2-13)21-28-9-10-29-21/h13-21H,1-12H2.
What are the key properties of 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexyl]-1,3-dioxolane?
2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexyl]-1,3-dioxolane has a molecular weight of 440.49 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexyl]-1,3-dioxolane is sourced from PubChem (CID 59010772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).