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

C103H115F6I5N6O11S3+2 — CID 157165803

About 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo(iodoiodanuidyl)-λ3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-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(iodoiodanuidyl)-λ3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium) (PubChem CID 157165803) has the molecular formula C103H115F6I5N6O11S3+2 and a molecular weight of 2457.79 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(iodoiodanuidyl)-λ3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-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(iodoiodanuidyl)-λ3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)
• PubChem CID: 157165803
• Molecular Formula: C103H115F6I5N6O11S3+2
• Molecular Weight: 2457.79 g/mol
• Exact Mass: 2456.29
• IUPAC Name: 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo(iodoiodanuidyl)-λ3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)
• SMILES: CC(F)(F)C(=O)O.CC(F)(F)C(=O)n1ccnc1.CCOC(C)OCC12CC3CC(C1)C(O)C(C3)C2.CCOC(C)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.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/C18H28F2O4.3C18H15S.C15H26O3.C7H6N4O.C6H6F2N2O.C3H4F2O2.I5/c1-4-22-11(2)23-10-18-7-12-5-13(8-18)15(14(6-12)9-18)24-16(21)17(3,19)20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-17-10(2)18-9-15-6-11-4-12(7-15)14(16)13(5-11)8-15;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;1-4-5(2)3/h11-15H,4-10H2,1-3H3;3*1-15H;10-14,16H,3-9H2,1-2H3;1-6H;2-4H,1H3;1H3,(H,6,7);/q;3*+1;;;;;-1
• InChIKey: HVJIHYIQIYKZJR-UHFFFAOYSA-N
• XLogP: 23.75
• TPSA: 208.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2457.79
LogP ≤ 5	23.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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(iodoiodanuidyl)-λ3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-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(iodoiodanuidyl)-λ3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium) (CID 157165803) is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo(iodoiodanuidyl)-λ3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-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(iodoiodanuidyl)-λ3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-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(iodoiodanuidyl)-λ3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium) is CC(F)(F)C(=O)O.CC(F)(F)C(=O)n1ccnc1.CCOC(C)OCC12CC3CC(C1)C(O)C(C3)C2.CCOC(C)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.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(iodoiodanuidyl)-λ3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)?

The InChIKey is HVJIHYIQIYKZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2O4.3C18H15S.C15H26O3.C7H6N4O.C6H6F2N2O.C3H4F2O2.I5/c1-4-22-11(2)23-10-18-7-12-5-13(8-18)15(14(6-12)9-18)24-16(21)17(3,19)20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-17-10(2)18-9-15-6-11-4-12(7-15)14(16)13(5-11)8-15;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;1-4-5(2)3/h11-15H,4-10H2,1-3H3;3*1-15H;10-14,16H,3-9H2,1-2H3;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(iodoiodanuidyl)-λ3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-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(iodoiodanuidyl)-λ3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium) has a molecular weight of 2457.79 g/mol, XLogP of 23.75, 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(iodoiodanuidyl)-λ3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium) is sourced from PubChem (CID 157165803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).