bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;methane;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)

C98H128F8N8O14S4+4 — CID 161159252

About bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;methane;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)

bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;methane;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) (PubChem CID 161159252) has the molecular formula C98H128F8N8O14S4+4 and a molecular weight of 1922.40 g/mol. Its IUPAC name is bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;methane;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone).

Molecular Properties

• Compound Name: bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;methane;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
• PubChem CID: 161159252
• Molecular Formula: C98H128F8N8O14S4+4
• Molecular Weight: 1922.40 g/mol
• Exact Mass: 1920.83
• IUPAC Name: bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;methane;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
• SMILES: C.C.C.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)n1ccnc1.CC(F)(F)C(=O)n1ccnc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(n1ccnc1)n1ccnc1.O=C1C2CC3CC1CC(CO)(C3)C2
• InChI: InChI=1S/C14H18F2O3.4C12H15OS.C11H16O2.C7H6N4O.2C6H6F2N2O.C3H4F2O2.3CH4/c1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;4*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;12-6-11-3-7-1-8(4-11)10(13)9(2-7)5-11;12-7(10-3-1-8-5-10)11-4-2-9-6-11;2*1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7;;;/h8-10H,2-7H2,1H3;4*1-3,6-7H,4-5,8-10H2;7-9,12H,1-6H2;1-6H;2*2-4H,1H3;1H3,(H,6,7);3*1H4/q;4*+1
• InChIKey: UPSBMFXDDDOPCW-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 308.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1922.40
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;methane;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)?

The IUPAC name of bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;methane;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) (CID 161159252) is bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;methane;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone).

What is the SMILES notation for bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;methane;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)?

The canonical SMILES for bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;methane;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) is C.C.C.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)n1ccnc1.CC(F)(F)C(=O)n1ccnc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(n1ccnc1)n1ccnc1.O=C1C2CC3CC1CC(CO)(C3)C2.

What is the InChIKey of bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;methane;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)?

The InChIKey is UPSBMFXDDDOPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O3.4C12H15OS.C11H16O2.C7H6N4O.2C6H6F2N2O.C3H4F2O2.3CH4/c1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;4*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;12-6-11-3-7-1-8(4-11)10(13)9(2-7)5-11;12-7(10-3-1-8-5-10)11-4-2-9-6-11;2*1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7;;;/h8-10H,2-7H2,1H3;4*1-3,6-7H,4-5,8-10H2;7-9,12H,1-6H2;1-6H;2*2-4H,1H3;1H3,(H,6,7);3*1H4/q;4*+1;;;;;;;;.

What are the key properties of bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;methane;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)?

bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;methane;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) has a molecular weight of 1922.40 g/mol, XLogP of 18.67, 19 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;methane;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) is sourced from PubChem (CID 161159252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).