2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;methane;bis(triphenylsulfanium)

C55H62F4N2O8S2+2 — CID 162024478

IUPAC2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;methane;bis(triphenylsulfanium)
SMILESC.CC(F)(F)C(=O)OCC(O)CO.CC(F)(F)C(=O)n1ccnc1.CC1(C)OCC(CO)O1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C6H6F2N2O.C6H10F2O4.C6H12O3.CH4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(7,8)5(11)10-3-2-9-4-10;1-6(7,8)5(11)12-3-4(10)2-9;1-6(2)8-4-5(3-7)9-6;/h2*1-15H;2-4H,1H3;4,9-10H,2-3H2,1H3;5,7H,3-4H2,1-2H3;1H4/q2*+1;;;;
InChIKeyYVEMENIGIWMIJD-UHFFFAOYSA-N
MW1019.23 g/mol
LogP11.05
Rot. Bonds12

About 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;methane;bis(triphenylsulfanium)

2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;methane;bis(triphenylsulfanium) (PubChem CID 162024478) has the molecular formula C55H62F4N2O8S2+2 and a molecular weight of 1019.23 g/mol. Its IUPAC name is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;methane;bis(triphenylsulfanium).

Molecular Properties

Compound Name2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;methane;bis(triphenylsulfanium)
PubChem CID162024478
Molecular FormulaC55H62F4N2O8S2+2
Molecular Weight1019.23 g/mol
Exact Mass1018.39
IUPAC Name2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;methane;bis(triphenylsulfanium)
SMILESC.CC(F)(F)C(=O)OCC(O)CO.CC(F)(F)C(=O)n1ccnc1.CC1(C)OCC(CO)O1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C6H6F2N2O.C6H10F2O4.C6H12O3.CH4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(7,8)5(11)10-3-2-9-4-10;1-6(7,8)5(11)12-3-4(10)2-9;1-6(2)8-4-5(3-7)9-6;/h2*1-15H;2-4H,1H3;4,9-10H,2-3H2,1H3;5,7H,3-4H2,1-2H3;1H4/q2*+1;;;;
InChIKeyYVEMENIGIWMIJD-UHFFFAOYSA-N
XLogP11.05
TPSA140.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.23
LogP ≤ 511.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide
CID 157183268
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium)
CID 157290376
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane;bis(triphenylsulfanium)
CID 158044954
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
2-[(3-Hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium)
CID 158645910
Tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide
CID 159186462
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate;bis(triphenylsulfanium);iodide
CID 159589040
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(triphenylsulfanium)
CID 160024272
Bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-lambda3-iodane;tetrakis(triphenylsulfanium)
CID 160880660
Bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide
CID 161037684
Bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tris(triphenylsulfanium);iodide
CID 161477438

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;methane;bis(triphenylsulfanium)?
The IUPAC name of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;methane;bis(triphenylsulfanium) (CID 162024478) is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;methane;bis(triphenylsulfanium).
What is the SMILES notation for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;methane;bis(triphenylsulfanium)?
The canonical SMILES for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;methane;bis(triphenylsulfanium) is C.CC(F)(F)C(=O)OCC(O)CO.CC(F)(F)C(=O)n1ccnc1.CC1(C)OCC(CO)O1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;methane;bis(triphenylsulfanium)?
The InChIKey is YVEMENIGIWMIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15S.C6H6F2N2O.C6H10F2O4.C6H12O3.CH4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(7,8)5(11)10-3-2-9-4-10;1-6(7,8)5(11)12-3-4(10)2-9;1-6(2)8-4-5(3-7)9-6;/h2*1-15H;2-4H,1H3;4,9-10H,2-3H2,1H3;5,7H,3-4H2,1-2H3;1H4/q2*+1;;;;.
What are the key properties of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;methane;bis(triphenylsulfanium)?
2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;methane;bis(triphenylsulfanium) has a molecular weight of 1019.23 g/mol, XLogP of 11.05, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;methane;bis(triphenylsulfanium) is sourced from PubChem (CID 162024478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).