diethoxyphosphanylformyl iodide;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid

C55H58BF12IN4O12P2S — CID 161464394

IUPACdiethoxyphosphanylformyl iodide;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
SMILESCCOP(=O)(Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1)OCC.CCOP(OCC)C(=O)I.Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1.Cc1ccc(O)cn1.Cc1ccc(OS(=O)(=O)C(F)(F)F)cn1.OB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3NO3P.C13H10F3N.C7H6BF3O2.C7H6F3NO3S.C6H7NO.C5H10IO3P/c1-3-23-25(22,24-4-2)12-16-9-8-14(11-21-16)13-6-5-7-15(10-13)17(18,19)20;1-9-5-6-11(8-17-9)10-3-2-4-12(7-10)13(14,15)16;9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-5-2-3-6(4-11-5)14-15(12,13)7(8,9)10;1-5-2-3-6(8)4-7-5;1-3-8-10(5(6)7)9-4-2/h5-11H,3-4,12H2,1-2H3;2-8H,1H3;1-4,12-13H;2-4H,1H3;2-4,8H,1H3;3-4H2,1-2H3
InChIKeyWCFRAFGRPZBFQY-UHFFFAOYSA-N
MW1426.79 g/mol
LogP15.63
Rot. Bonds16

About diethoxyphosphanylformyl iodide;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid

diethoxyphosphanylformyl iodide;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid (PubChem CID 161464394) has the molecular formula C55H58BF12IN4O12P2S and a molecular weight of 1426.79 g/mol. Its IUPAC name is diethoxyphosphanylformyl iodide;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Namediethoxyphosphanylformyl iodide;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
PubChem CID161464394
Molecular FormulaC55H58BF12IN4O12P2S
Molecular Weight1426.79 g/mol
Exact Mass1426.22
IUPAC Namediethoxyphosphanylformyl iodide;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
SMILESCCOP(=O)(Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1)OCC.CCOP(OCC)C(=O)I.Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1.Cc1ccc(O)cn1.Cc1ccc(OS(=O)(=O)C(F)(F)F)cn1.OB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3NO3P.C13H10F3N.C7H6BF3O2.C7H6F3NO3S.C6H7NO.C5H10IO3P/c1-3-23-25(22,24-4-2)12-16-9-8-14(11-21-16)13-6-5-7-15(10-13)17(18,19)20;1-9-5-6-11(8-17-9)10-3-2-4-12(7-10)13(14,15)16;9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-5-2-3-6(4-11-5)14-15(12,13)7(8,9)10;1-5-2-3-6(8)4-7-5;1-3-8-10(5(6)7)9-4-2/h5-11H,3-4,12H2,1-2H3;2-8H,1H3;1-4,12-13H;2-4H,1H3;2-4,8H,1H3;3-4H2,1-2H3
InChIKeyWCFRAFGRPZBFQY-UHFFFAOYSA-N
XLogP15.63
TPSA226.68 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001426.79
LogP ≤ 515.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethoxyphosphanylformyl iodide;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of diethoxyphosphanylformyl iodide;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid (CID 161464394) is diethoxyphosphanylformyl iodide;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for diethoxyphosphanylformyl iodide;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for diethoxyphosphanylformyl iodide;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid is CCOP(=O)(Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1)OCC.CCOP(OCC)C(=O)I.Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1.Cc1ccc(O)cn1.Cc1ccc(OS(=O)(=O)C(F)(F)F)cn1.OB(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of diethoxyphosphanylformyl iodide;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is WCFRAFGRPZBFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3NO3P.C13H10F3N.C7H6BF3O2.C7H6F3NO3S.C6H7NO.C5H10IO3P/c1-3-23-25(22,24-4-2)12-16-9-8-14(11-21-16)13-6-5-7-15(10-13)17(18,19)20;1-9-5-6-11(8-17-9)10-3-2-4-12(7-10)13(14,15)16;9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-5-2-3-6(4-11-5)14-15(12,13)7(8,9)10;1-5-2-3-6(8)4-7-5;1-3-8-10(5(6)7)9-4-2/h5-11H,3-4,12H2,1-2H3;2-8H,1H3;1-4,12-13H;2-4H,1H3;2-4,8H,1H3;3-4H2,1-2H3.
What are the key properties of diethoxyphosphanylformyl iodide;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid?
diethoxyphosphanylformyl iodide;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 1426.79 g/mol, XLogP of 15.63, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphanylformyl iodide;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 161464394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).