2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;bis(di(imidazol-1-yl)methanone);ethane-1,2-diol;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tris(triphenylsulfanium)

C110H119F6N12O15S3+3 — CID 161284837

IUPAC2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;bis(di(imidazol-1-yl)methanone);ethane-1,2-diol;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tris(triphenylsulfanium)
SMILESCC(F)(F)C(=O)O.CC(F)(F)C(=O)OCCO.CC(F)(F)C(=O)n1ccnc1.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)n1ccnc1.O=C(n1ccnc1)n1ccnc1.O=C(n1ccnc1)n1ccnc1.OCC12CC3CC(CC(O)(C3)C1)C2.OCCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C15H20N2O3.C11H18O2.2C7H6N4O.C6H6F2N2O.C5H8F2O3.C3H4F2O2.C2H6O2/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-13(17-2-1-16-10-17)20-9-14-4-11-3-12(5-14)7-15(19,6-11)8-14;12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10;2*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;1-5(6,7)4(9)10-3-2-8;1-3(4,5)2(6)7;3-1-2-4/h3*1-15H;1-2,10-12,19H,3-9H2;8-9,12-13H,1-7H2;2*1-6H;2-4H,1H3;8H,2-3H2,1H3;1H3,(H,6,7);3-4H,1-2H2/q3*+1;;;;;;;;
InChIKeyVFOPDTMYZBCJIO-UHFFFAOYSA-N
MW2059.42 g/mol
LogP20.10
Rot. Bonds18

About 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;bis(di(imidazol-1-yl)methanone);ethane-1,2-diol;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tris(triphenylsulfanium)

2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;bis(di(imidazol-1-yl)methanone);ethane-1,2-diol;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tris(triphenylsulfanium) (PubChem CID 161284837) has the molecular formula C110H119F6N12O15S3+3 and a molecular weight of 2059.42 g/mol. Its IUPAC name is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;bis(di(imidazol-1-yl)methanone);ethane-1,2-diol;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tris(triphenylsulfanium).

Molecular Properties

Compound Name2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;bis(di(imidazol-1-yl)methanone);ethane-1,2-diol;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tris(triphenylsulfanium)
PubChem CID161284837
Molecular FormulaC110H119F6N12O15S3+3
Molecular Weight2059.42 g/mol
Exact Mass2057.80
IUPAC Name2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;bis(di(imidazol-1-yl)methanone);ethane-1,2-diol;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tris(triphenylsulfanium)
SMILESCC(F)(F)C(=O)O.CC(F)(F)C(=O)OCCO.CC(F)(F)C(=O)n1ccnc1.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)n1ccnc1.O=C(n1ccnc1)n1ccnc1.O=C(n1ccnc1)n1ccnc1.OCC12CC3CC(CC(O)(C3)C1)C2.OCCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C15H20N2O3.C11H18O2.2C7H6N4O.C6H6F2N2O.C5H8F2O3.C3H4F2O2.C2H6O2/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-13(17-2-1-16-10-17)20-9-14-4-11-3-12(5-14)7-15(19,6-11)8-14;12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10;2*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;1-5(6,7)4(9)10-3-2-8;1-3(4,5)2(6)7;3-1-2-4/h3*1-15H;1-2,10-12,19H,3-9H2;8-9,12-13H,1-7H2;2*1-6H;2-4H,1H3;8H,2-3H2,1H3;1H3,(H,6,7);3-4H,1-2H2/q3*+1;;;;;;;;
InChIKeyVFOPDTMYZBCJIO-UHFFFAOYSA-N
XLogP20.10
TPSA369.41 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002059.42
LogP ≤ 520.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;bis(di(imidazol-1-yl)methanone);ethane-1,2-diol;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tris(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;bis(di(imidazol-1-yl)methanone);ethane-1,2-diol;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tris(triphenylsulfanium)?
The IUPAC name of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;bis(di(imidazol-1-yl)methanone);ethane-1,2-diol;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tris(triphenylsulfanium) (CID 161284837) is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;bis(di(imidazol-1-yl)methanone);ethane-1,2-diol;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tris(triphenylsulfanium).
What is the SMILES notation for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;bis(di(imidazol-1-yl)methanone);ethane-1,2-diol;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tris(triphenylsulfanium)?
The canonical SMILES for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;bis(di(imidazol-1-yl)methanone);ethane-1,2-diol;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tris(triphenylsulfanium) is CC(F)(F)C(=O)O.CC(F)(F)C(=O)OCCO.CC(F)(F)C(=O)n1ccnc1.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)n1ccnc1.O=C(n1ccnc1)n1ccnc1.O=C(n1ccnc1)n1ccnc1.OCC12CC3CC(CC(O)(C3)C1)C2.OCCO.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;bis(di(imidazol-1-yl)methanone);ethane-1,2-diol;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tris(triphenylsulfanium)?
The InChIKey is VFOPDTMYZBCJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H15S.C15H20N2O3.C11H18O2.2C7H6N4O.C6H6F2N2O.C5H8F2O3.C3H4F2O2.C2H6O2/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-13(17-2-1-16-10-17)20-9-14-4-11-3-12(5-14)7-15(19,6-11)8-14;12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10;2*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;1-5(6,7)4(9)10-3-2-8;1-3(4,5)2(6)7;3-1-2-4/h3*1-15H;1-2,10-12,19H,3-9H2;8-9,12-13H,1-7H2;2*1-6H;2-4H,1H3;8H,2-3H2,1H3;1H3,(H,6,7);3-4H,1-2H2/q3*+1;;;;;;;;.
What are the key properties of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;bis(di(imidazol-1-yl)methanone);ethane-1,2-diol;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tris(triphenylsulfanium)?
2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;bis(di(imidazol-1-yl)methanone);ethane-1,2-diol;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tris(triphenylsulfanium) has a molecular weight of 2059.42 g/mol, XLogP of 20.10, 18 rotatable bonds, 7 hydrogen bond donors, and 26 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;bis(di(imidazol-1-yl)methanone);ethane-1,2-diol;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tris(triphenylsulfanium) is sourced from PubChem (CID 161284837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).