2-(2-cyclohexyloxycarbonyl-4-iodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-trimethylphenoxy)ethoxy]acetate;2-[[3,5-diiodo-2-(methoxymethoxy)phenyl]methoxy]-2,2-difluoroacetate

C108H95F16I11O37-8 — CID 164999476

About 2-(2-cyclohexyloxycarbonyl-4-iodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-trimethylphenoxy)ethoxy]acetate;2-[[3,5-diiodo-2-(methoxymethoxy)phenyl]methoxy]-2,2-difluoroacetate

2-(2-cyclohexyloxycarbonyl-4-iodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-trimethylphenoxy)ethoxy]acetate;2-[[3,5-diiodo-2-(methoxymethoxy)phenyl]methoxy]-2,2-difluoroacetate (PubChem CID 164999476) has the molecular formula C108H95F16I11O37-8 and a molecular weight of 3684.82 g/mol. Its IUPAC name is 2-(2-cyclohexyloxycarbonyl-4-iodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-trimethylphenoxy)ethoxy]acetate;2-[[3,5-diiodo-2-(methoxymethoxy)phenyl]methoxy]-2,2-difluoroacetate.

Molecular Properties

• Compound Name: 2-(2-cyclohexyloxycarbonyl-4-iodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-trimethylphenoxy)ethoxy]acetate;2-[[3,5-diiodo-2-(methoxymethoxy)phenyl]methoxy]-2,2-difluoroacetate
• PubChem CID: 164999476
• Molecular Formula: C108H95F16I11O37-8
• Molecular Weight: 3684.82 g/mol
• Exact Mass: 3683.48
• IUPAC Name: 2-(2-cyclohexyloxycarbonyl-4-iodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-trimethylphenoxy)ethoxy]acetate;2-[[3,5-diiodo-2-(methoxymethoxy)phenyl]methoxy]-2,2-difluoroacetate
• SMILES: CC(C)(C)OC(=O)c1ccc(OC(F)(F)C(=O)[O-])cc1.COCOc1c(I)cc(I)cc1COC(F)(F)C(=O)[O-].Cc1cc(C)c(OCCOC(F)(F)C(=O)[O-])c(C)c1.O=C(OC1CCCCC1)c1cc(I)ccc1OC(F)(F)C(=O)[O-].O=C(Oc1c(I)cc(I)cc1I)C12CC3CC(CC(OC(F)(F)C(=O)[O-])(C3)C1)C2.O=C(Oc1ccc(I)cc1)C12CC3CC(CC(OC(F)(F)C(=O)[O-])(C3)C1)C2.O=C([O-])C(F)(F)OCc1cc(I)cc(I)c1O.O=C([O-])C(F)(F)Oc1c(I)cc(I)cc1CO
• InChI: InChI=1S/C19H17F2I3O5.C19H19F2IO5.C15H15F2IO5.C13H14F2O5.C13H16F2O4.C11H10F2I2O5.2C9H6F2I2O4/c20-19(21,15(25)26)29-18-6-9-1-10(7-18)5-17(4-9,8-18)16(27)28-14-12(23)2-11(22)3-13(14)24;20-19(21,15(23)24)27-18-8-11-5-12(9-18)7-17(6-11,10-18)16(25)26-14-3-1-13(22)2-4-14;16-15(17,14(20)21)23-12-7-6-9(18)8-11(12)13(19)22-10-4-2-1-3-5-10;1-12(2,3)20-10(16)8-4-6-9(7-5-8)19-13(14,15)11(17)18;1-8-6-9(2)11(10(3)7-8)18-4-5-19-13(14,15)12(16)17;1-18-5-19-9-6(2-7(14)3-8(9)15)4-20-11(12,13)10(16)17;10-9(11,8(15)16)17-3-4-1-5(12)2-6(13)7(4)14;10-9(11,8(15)16)17-7-4(3-14)1-5(12)2-6(7)13/h2-3,9-10H,1,4-8H2,(H,25,26);1-4,11-12H,5-10H2,(H,23,24);6-8,10H,1-5H2,(H,20,21);4-7H,1-3H3,(H,17,18);6-7H,4-5H2,1-3H3,(H,16,17);2-3H,4-5H2,1H3,(H,16,17);2*1-2,14H,3H2,(H,15,16)/p-8
• InChIKey: IANRZZFNOONICV-UHFFFAOYSA-F
• XLogP: 16.52
• TPSA: 568.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 40
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3684.82
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexyloxycarbonyl-4-iodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-trimethylphenoxy)ethoxy]acetate;2-[[3,5-diiodo-2-(methoxymethoxy)phenyl]methoxy]-2,2-difluoroacetate?

The IUPAC name of 2-(2-cyclohexyloxycarbonyl-4-iodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-trimethylphenoxy)ethoxy]acetate;2-[[3,5-diiodo-2-(methoxymethoxy)phenyl]methoxy]-2,2-difluoroacetate (CID 164999476) is 2-(2-cyclohexyloxycarbonyl-4-iodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-trimethylphenoxy)ethoxy]acetate;2-[[3,5-diiodo-2-(methoxymethoxy)phenyl]methoxy]-2,2-difluoroacetate.

What is the SMILES notation for 2-(2-cyclohexyloxycarbonyl-4-iodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-trimethylphenoxy)ethoxy]acetate;2-[[3,5-diiodo-2-(methoxymethoxy)phenyl]methoxy]-2,2-difluoroacetate?

The canonical SMILES for 2-(2-cyclohexyloxycarbonyl-4-iodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-trimethylphenoxy)ethoxy]acetate;2-[[3,5-diiodo-2-(methoxymethoxy)phenyl]methoxy]-2,2-difluoroacetate is CC(C)(C)OC(=O)c1ccc(OC(F)(F)C(=O)[O-])cc1.COCOc1c(I)cc(I)cc1COC(F)(F)C(=O)[O-].Cc1cc(C)c(OCCOC(F)(F)C(=O)[O-])c(C)c1.O=C(OC1CCCCC1)c1cc(I)ccc1OC(F)(F)C(=O)[O-].O=C(Oc1c(I)cc(I)cc1I)C12CC3CC(CC(OC(F)(F)C(=O)[O-])(C3)C1)C2.O=C(Oc1ccc(I)cc1)C12CC3CC(CC(OC(F)(F)C(=O)[O-])(C3)C1)C2.O=C([O-])C(F)(F)OCc1cc(I)cc(I)c1O.O=C([O-])C(F)(F)Oc1c(I)cc(I)cc1CO.

What is the InChIKey of 2-(2-cyclohexyloxycarbonyl-4-iodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-trimethylphenoxy)ethoxy]acetate;2-[[3,5-diiodo-2-(methoxymethoxy)phenyl]methoxy]-2,2-difluoroacetate?

The InChIKey is IANRZZFNOONICV-UHFFFAOYSA-F. The full InChI is InChI=1S/C19H17F2I3O5.C19H19F2IO5.C15H15F2IO5.C13H14F2O5.C13H16F2O4.C11H10F2I2O5.2C9H6F2I2O4/c20-19(21,15(25)26)29-18-6-9-1-10(7-18)5-17(4-9,8-18)16(27)28-14-12(23)2-11(22)3-13(14)24;20-19(21,15(23)24)27-18-8-11-5-12(9-18)7-17(6-11,10-18)16(25)26-14-3-1-13(22)2-4-14;16-15(17,14(20)21)23-12-7-6-9(18)8-11(12)13(19)22-10-4-2-1-3-5-10;1-12(2,3)20-10(16)8-4-6-9(7-5-8)19-13(14,15)11(17)18;1-8-6-9(2)11(10(3)7-8)18-4-5-19-13(14,15)12(16)17;1-18-5-19-9-6(2-7(14)3-8(9)15)4-20-11(12,13)10(16)17;10-9(11,8(15)16)17-3-4-1-5(12)2-6(13)7(4)14;10-9(11,8(15)16)17-7-4(3-14)1-5(12)2-6(7)13/h2-3,9-10H,1,4-8H2,(H,25,26);1-4,11-12H,5-10H2,(H,23,24);6-8,10H,1-5H2,(H,20,21);4-7H,1-3H3,(H,17,18);6-7H,4-5H2,1-3H3,(H,16,17);2-3H,4-5H2,1H3,(H,16,17);2*1-2,14H,3H2,(H,15,16)/p-8.

What are the key properties of 2-(2-cyclohexyloxycarbonyl-4-iodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-trimethylphenoxy)ethoxy]acetate;2-[[3,5-diiodo-2-(methoxymethoxy)phenyl]methoxy]-2,2-difluoroacetate?

2-(2-cyclohexyloxycarbonyl-4-iodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-trimethylphenoxy)ethoxy]acetate;2-[[3,5-diiodo-2-(methoxymethoxy)phenyl]methoxy]-2,2-difluoroacetate has a molecular weight of 3684.82 g/mol, XLogP of 16.52, 40 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclohexyloxycarbonyl-4-iodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-trimethylphenoxy)ethoxy]acetate;2-[[3,5-diiodo-2-(methoxymethoxy)phenyl]methoxy]-2,2-difluoroacetate is sourced from PubChem (CID 164999476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).