2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]adamantan-2-ol;[5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)

C107H119F6I9N6O11S3+2 — CID 161412674

About 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]adamantan-2-ol;[5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)

2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]adamantan-2-ol;[5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium) (PubChem CID 161412674) has the molecular formula C107H119F6I9N6O11S3+2 and a molecular weight of 3017.48 g/mol. Its IUPAC name is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]adamantan-2-ol;[5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]adamantan-2-ol;[5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)
• PubChem CID: 161412674
• Molecular Formula: C107H119F6I9N6O11S3+2
• Molecular Weight: 3017.48 g/mol
• Exact Mass: 3015.94
• IUPAC Name: 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]adamantan-2-ol;[5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)
• SMILES: C=C(OCC12CC3CC(C1)C(O)C(C3)C2)OC(C)(C)C.C=C(OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2)OC(C)(C)C.CC(F)(F)C(=O)O.CC(F)(F)C(=O)n1ccnc1.I[I-]I(I)I(I)I(I)I.O=C(n1ccnc1)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H30F2O4.3C18H15S.C17H28O3.C7H6N4O.C6H6F2N2O.C3H4F2O2.I9/c1-12(26-18(2,3)4)24-11-20-8-13-6-14(9-20)16(15(7-13)10-20)25-17(23)19(5,21)22;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(20-16(2,3)4)19-10-17-7-12-5-13(8-17)15(18)14(6-12)9-17;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7;1-6-8(4)9(5)7(2)3/h13-16H,1,6-11H2,2-5H3;3*1-15H;12-15,18H,1,5-10H2,2-4H3;1-6H;2-4H,1H3;1H3,(H,6,7);/q;3*+1;;;;;-1
• InChIKey: RSFVGDLONUYACW-UHFFFAOYSA-N
• XLogP: 29.10
• TPSA: 208.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3017.48
LogP ≤ 5	29.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]adamantan-2-ol;[5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)?

The IUPAC name of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]adamantan-2-ol;[5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium) (CID 161412674) is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]adamantan-2-ol;[5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium).

What is the SMILES notation for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]adamantan-2-ol;[5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)?

The canonical SMILES for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]adamantan-2-ol;[5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium) is C=C(OCC12CC3CC(C1)C(O)C(C3)C2)OC(C)(C)C.C=C(OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2)OC(C)(C)C.CC(F)(F)C(=O)O.CC(F)(F)C(=O)n1ccnc1.I[I-]I(I)I(I)I(I)I.O=C(n1ccnc1)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]adamantan-2-ol;[5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)?

The InChIKey is RSFVGDLONUYACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2O4.3C18H15S.C17H28O3.C7H6N4O.C6H6F2N2O.C3H4F2O2.I9/c1-12(26-18(2,3)4)24-11-20-8-13-6-14(9-20)16(15(7-13)10-20)25-17(23)19(5,21)22;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(20-16(2,3)4)19-10-17-7-12-5-13(8-17)15(18)14(6-12)9-17;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7;1-6-8(4)9(5)7(2)3/h13-16H,1,6-11H2,2-5H3;3*1-15H;12-15,18H,1,5-10H2,2-4H3;1-6H;2-4H,1H3;1H3,(H,6,7);/q;3*+1;;;;;-1.

What are the key properties of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]adamantan-2-ol;[5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)?

2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]adamantan-2-ol;[5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium) has a molecular weight of 3017.48 g/mol, XLogP of 29.10, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]adamantan-2-ol;[5-[1-[(2-methylpropan-2-yl)oxy]ethenoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium) is sourced from PubChem (CID 161412674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).