2,2-difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide

C75H74F12IN2O10S2+ — CID 159351849

About 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide

2,2-difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide (PubChem CID 159351849) has the molecular formula C75H74F12IN2O10S2+ and a molecular weight of 1582.43 g/mol. Its IUPAC name is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide.

Molecular Properties

• Compound Name: 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide
• PubChem CID: 159351849
• Molecular Formula: C75H74F12IN2O10S2+
• Molecular Weight: 1582.43 g/mol
• Exact Mass: 1581.36
• IUPAC Name: 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide
• SMILES: CC(F)(F)C(=O)OCC(F)(F)C(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)n1ccnc1.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)C(F)(F)CO)(C3)C2.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H20F6O5.2C18H15S.C15H18F4O4.C6H6F2N2O.HI/c1-15(19,20)13(26)28-7-17(21,22)18(23,24)8-29-14(27)16-4-9-2-10(5-16)12(25)11(3-9)6-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-14(17,6-20)15(18,19)7-23-12(22)13-3-8-1-9(4-13)11(21)10(2-8)5-13;1-6(7,8)5(11)10-3-2-9-4-10;/h9-11H,2-8H2,1H3;2*1-15H;8-10,20H,1-7H2;2-4H,1H3;1H/q;2*+1;;;/p-1
• InChIKey: YESVXNVSOMFIJR-UHFFFAOYSA-M
• XLogP: 13.33
• TPSA: 168.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.43
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide?

The IUPAC name of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide (CID 159351849) is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide.

What is the SMILES notation for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide?

The canonical SMILES for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide is CC(F)(F)C(=O)OCC(F)(F)C(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)n1ccnc1.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)C(F)(F)CO)(C3)C2.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide?

The InChIKey is YESVXNVSOMFIJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20F6O5.2C18H15S.C15H18F4O4.C6H6F2N2O.HI/c1-15(19,20)13(26)28-7-17(21,22)18(23,24)8-29-14(27)16-4-9-2-10(5-16)12(25)11(3-9)6-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-14(17,6-20)15(18,19)7-23-12(22)13-3-8-1-9(4-13)11(21)10(2-8)5-13;1-6(7,8)5(11)10-3-2-9-4-10;/h9-11H,2-8H2,1H3;2*1-15H;8-10,20H,1-7H2;2-4H,1H3;1H/q;2*+1;;;/p-1.

What are the key properties of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide?

2,2-difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide has a molecular weight of 1582.43 g/mol, XLogP of 13.33, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide is sourced from PubChem (CID 159351849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).