2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide

C93H99F6IN6O9S3+2 — CID 158176841

IUPAC2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide
SMILESC=COCC1CCC(CO)CC1.C=COCC1CCC(COC(=O)C(C)(F)F)CC1.CC(F)(F)C(=O)O.CC(F)(F)C(=O)n1ccnc1.O=C(n1ccnc1)n1ccnc1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C13H20F2O3.C10H18O2.C7H6N4O.C6H6F2N2O.C3H4F2O2.HI/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-17-8-10-4-6-11(7-5-10)9-18-12(16)13(2,14)15;1-2-12-8-10-5-3-9(7-11)4-6-10;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*1-15H;3,10-11H,1,4-9H2,2H3;2,9-11H,1,3-8H2;1-6H;2-4H,1H3;1H3,(H,6,7);1H/q3*+1;;;;;;/p-1
InChIKeyUWKMUWGCPMATFP-UHFFFAOYSA-M
MW1781.94 g/mol
LogP18.95
Rot. Bonds21

About 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide

2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide (PubChem CID 158176841) has the molecular formula C93H99F6IN6O9S3+2 and a molecular weight of 1781.94 g/mol. Its IUPAC name is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide.

Molecular Properties

Compound Name2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide
PubChem CID158176841
Molecular FormulaC93H99F6IN6O9S3+2
Molecular Weight1781.94 g/mol
Exact Mass1780.56
IUPAC Name2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide
SMILESC=COCC1CCC(CO)CC1.C=COCC1CCC(COC(=O)C(C)(F)F)CC1.CC(F)(F)C(=O)O.CC(F)(F)C(=O)n1ccnc1.O=C(n1ccnc1)n1ccnc1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C13H20F2O3.C10H18O2.C7H6N4O.C6H6F2N2O.C3H4F2O2.HI/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-17-8-10-4-6-11(7-5-10)9-18-12(16)13(2,14)15;1-2-12-8-10-5-3-9(7-11)4-6-10;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*1-15H;3,10-11H,1,4-9H2,2H3;2,9-11H,1,3-8H2;1-6H;2-4H,1H3;1H3,(H,6,7);1H/q3*+1;;;;;;/p-1
InChIKeyUWKMUWGCPMATFP-UHFFFAOYSA-M
XLogP18.95
TPSA189.89 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001781.94
LogP ≤ 518.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

Analyze 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide with MolForge

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Related Compounds

2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo(iodoiodanuidyl)-lambda3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)
CID 157165803
Dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide
CID 157183268
Bis[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)butanedioate;bis[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-hydroxybutanedioate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanol;tris(triphenylsulfanium);iodide
CID 157537527
4-(4-Butylcyclohexyl)cyclohexan-1-ol;[4-(4-butylcyclohexyl)cyclohexyl] 2,2-difluoropropyl carbonate;2,2-difluoropropan-1-ol;di(imidazol-1-yl)methanone;methane;bis(triphenylsulfanium)
CID 157971519
CID 158031626
CID 158031626
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane;bis(triphenylsulfanium)
CID 158044954
Bis(4-fluorophenyl)methanol;bis(4-fluorophenyl)methyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane;bis(tris(4-fluorophenyl)sulfanium)
CID 158134505
CID 158539344
CID 158539344
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium)
CID 158590760
[5,5-Bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide
CID 158650970
4-Cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide
CID 159072382
[3-(2,2-Difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium)
CID 159126939

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;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide?
The IUPAC name of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide (CID 158176841) is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide.
What is the SMILES notation for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide?
The canonical SMILES for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide is C=COCC1CCC(CO)CC1.C=COCC1CCC(COC(=O)C(C)(F)F)CC1.CC(F)(F)C(=O)O.CC(F)(F)C(=O)n1ccnc1.O=C(n1ccnc1)n1ccnc1.[I-].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;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide?
The InChIKey is UWKMUWGCPMATFP-UHFFFAOYSA-M. The full InChI is InChI=1S/3C18H15S.C13H20F2O3.C10H18O2.C7H6N4O.C6H6F2N2O.C3H4F2O2.HI/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-17-8-10-4-6-11(7-5-10)9-18-12(16)13(2,14)15;1-2-12-8-10-5-3-9(7-11)4-6-10;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*1-15H;3,10-11H,1,4-9H2,2H3;2,9-11H,1,3-8H2;1-6H;2-4H,1H3;1H3,(H,6,7);1H/q3*+1;;;;;;/p-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;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide?
2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide has a molecular weight of 1781.94 g/mol, XLogP of 18.95, 21 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;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide is sourced from PubChem (CID 158176841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).