2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium)

C104H113F6N6O9S3+3 — CID 161477292

About 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium)

2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium) (PubChem CID 161477292) has the molecular formula C104H113F6N6O9S3+3 and a molecular weight of 1801.27 g/mol. Its IUPAC name is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium).

Molecular Properties

• Compound Name: 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium)
• PubChem CID: 161477292
• Molecular Formula: C104H113F6N6O9S3+3
• Molecular Weight: 1801.27 g/mol
• Exact Mass: 1799.76
• IUPAC Name: 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium)
• SMILES: CC(F)(F)C(=O)O.CC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)n1ccnc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(n1ccnc1)n1ccnc1.O=C1C2CC3CC1CC(CO)(C3)C2
• InChI: InChI=1S/3C21H21S.C14H18F2O3.C11H16O2.C7H6N4O.C6H6F2N2O.C3H4F2O2/c3*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;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;1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7/h3*4-15H,1-3H3;8-10H,2-7H2,1H3;7-9,12H,1-6H2;1-6H;2-4H,1H3;1H3,(H,6,7)/q3*+1
• InChIKey: WDWPFVVQXWAGNX-UHFFFAOYSA-N
• XLogP: 23.58
• TPSA: 205.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1801.27
LogP ≤ 5	23.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium)?

The IUPAC name of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium) (CID 161477292) is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium).

What is the SMILES notation for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium)?

The canonical SMILES for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium) is CC(F)(F)C(=O)O.CC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)n1ccnc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(n1ccnc1)n1ccnc1.O=C1C2CC3CC1CC(CO)(C3)C2.

What is the InChIKey of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium)?

The InChIKey is WDWPFVVQXWAGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H21S.C14H18F2O3.C11H16O2.C7H6N4O.C6H6F2N2O.C3H4F2O2/c3*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;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;1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7/h3*4-15H,1-3H3;8-10H,2-7H2,1H3;7-9,12H,1-6H2;1-6H;2-4H,1H3;1H3,(H,6,7)/q3*+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;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium)?

2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium) has a molecular weight of 1801.27 g/mol, XLogP of 23.58, 15 rotatable bonds, 2 hydrogen bond donors, and 14 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;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium) is sourced from PubChem (CID 161477292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).