3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;hexakis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane

C201H178F48I6O27S6+6 — CID 165050830

About 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;hexakis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane

3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;hexakis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane (PubChem CID 165050830) has the molecular formula C201H178F48I6O27S6+6 and a molecular weight of 4891.34 g/mol. Its IUPAC name is 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;hexakis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane.

Molecular Properties

• Compound Name: 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;hexakis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane
• PubChem CID: 165050830
• Molecular Formula: C201H178F48I6O27S6+6
• Molecular Weight: 4891.34 g/mol
• Exact Mass: 4888.43
• IUPAC Name: 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;hexakis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane
• SMILES: C.C.CC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)O.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)O)(C3)C2.CC(F)(F)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)O.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/6C20H12F6IS.2C14H18F2O4.2C14H20F2O3.C12H12F2O6.C11H10F2O7.2CH4/c6*21-19(22,23)13-1-7-16(8-2-13)28(18-11-5-15(27)6-12-18)17-9-3-14(4-10-17)20(24,25)26;1-12(15,16)11(19)20-14-5-8-2-9(6-14)4-13(3-8,7-14)10(17)18;1-13(15,16)12(19)20-10-8-2-7-3-9(10)6-14(4-7,5-8)11(17)18;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-12(15,16)8-19-11(17)13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-12(13,14)11(18)20-8-3-2-4-6(5(3)9(15)16)10(17)19-7(4)8;1-11(12,13)10(17)20-7-4-2(8(14)15)3-5(18-4)6(7)19-9(3)16;;/h6*1-12H;8-9H,2-7H2,1H3,(H,17,18);7-10H,2-6H2,1H3,(H,17,18);2*9-10,18H,2-8H2,1H3;3-8H,2H2,1H3,(H,15,16);2-7H,1H3,(H,14,15);2*1H4/q6*+1
• InChIKey: PQAZFAPLDWADIV-UHFFFAOYSA-N
• XLogP: 55.94
• TPSA: 409.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 36
• Heavy Atoms: 288
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4891.34
LogP ≤ 5	55.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;hexakis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane?

The IUPAC name of 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;hexakis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane (CID 165050830) is 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;hexakis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane.

What is the SMILES notation for 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;hexakis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane?

The canonical SMILES for 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;hexakis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane is C.C.CC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)O.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)O)(C3)C2.CC(F)(F)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)O.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;hexakis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane?

The InChIKey is PQAZFAPLDWADIV-UHFFFAOYSA-N. The full InChI is InChI=1S/6C20H12F6IS.2C14H18F2O4.2C14H20F2O3.C12H12F2O6.C11H10F2O7.2CH4/c6*21-19(22,23)13-1-7-16(8-2-13)28(18-11-5-15(27)6-12-18)17-9-3-14(4-10-17)20(24,25)26;1-12(15,16)11(19)20-14-5-8-2-9(6-14)4-13(3-8,7-14)10(17)18;1-13(15,16)12(19)20-10-8-2-7-3-9(10)6-14(4-7,5-8)11(17)18;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-12(15,16)8-19-11(17)13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-12(13,14)11(18)20-8-3-2-4-6(5(3)9(15)16)10(17)19-7(4)8;1-11(12,13)10(17)20-7-4-2(8(14)15)3-5(18-4)6(7)19-9(3)16;;/h6*1-12H;8-9H,2-7H2,1H3,(H,17,18);7-10H,2-6H2,1H3,(H,17,18);2*9-10,18H,2-8H2,1H3;3-8H,2H2,1H3,(H,15,16);2-7H,1H3,(H,14,15);2*1H4/q6*+1;;;;;;;;.

What are the key properties of 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;hexakis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane?

3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;hexakis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane has a molecular weight of 4891.34 g/mol, XLogP of 55.94, 36 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;hexakis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane is sourced from PubChem (CID 165050830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).