2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl-trimethylsilane;2,4-difluoro-3-iodo-1,5-dimethoxybenzene;ethynyl(trimethyl)silane

C26H33F4IO4Si2 — CID 159146471

IUPAC2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl-trimethylsilane;2,4-difluoro-3-iodo-1,5-dimethoxybenzene;ethynyl(trimethyl)silane
SMILESC#C[Si](C)(C)C.COc1cc(OC)c(F)c(C#C[Si](C)(C)C)c1F.COc1cc(OC)c(F)c(I)c1F
InChIInChI=1S/C13H16F2O2Si.C8H7F2IO2.C5H10Si/c1-16-10-8-11(17-2)13(15)9(12(10)14)6-7-18(3,4)5;1-12-4-3-5(13-2)7(10)8(11)6(4)9;1-5-6(2,3)4/h8H,1-5H3;3H,1-2H3;1H,2-4H3
InChIKeyKISYWRYKWRKABQ-UHFFFAOYSA-N
MW668.61 g/mol
LogP7.29
Rot. Bonds4

About 2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl-trimethylsilane;2,4-difluoro-3-iodo-1,5-dimethoxybenzene;ethynyl(trimethyl)silane

2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl-trimethylsilane;2,4-difluoro-3-iodo-1,5-dimethoxybenzene;ethynyl(trimethyl)silane (PubChem CID 159146471) has the molecular formula C26H33F4IO4Si2 and a molecular weight of 668.61 g/mol. Its IUPAC name is 2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl-trimethylsilane;2,4-difluoro-3-iodo-1,5-dimethoxybenzene;ethynyl(trimethyl)silane.

Molecular Properties

Compound Name2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl-trimethylsilane;2,4-difluoro-3-iodo-1,5-dimethoxybenzene;ethynyl(trimethyl)silane
PubChem CID159146471
Molecular FormulaC26H33F4IO4Si2
Molecular Weight668.61 g/mol
Exact Mass668.09
IUPAC Name2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl-trimethylsilane;2,4-difluoro-3-iodo-1,5-dimethoxybenzene;ethynyl(trimethyl)silane
SMILESC#C[Si](C)(C)C.COc1cc(OC)c(F)c(C#C[Si](C)(C)C)c1F.COc1cc(OC)c(F)c(I)c1F
InChIInChI=1S/C13H16F2O2Si.C8H7F2IO2.C5H10Si/c1-16-10-8-11(17-2)13(15)9(12(10)14)6-7-18(3,4)5;1-12-4-3-5(13-2)7(10)8(11)6(4)9;1-5-6(2,3)4/h8H,1-5H3;3H,1-2H3;1H,2-4H3
InChIKeyKISYWRYKWRKABQ-UHFFFAOYSA-N
XLogP7.29
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.61
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-[2,3,5,6-tetrafluoro-4-(2-trimethylsilylethynyl)phenyl]ethynyl]silane
CID 145191695
2-(2-methoxy-6-nitrophenyl)ethynyl-trimethylsilane
CID 165354100
2-fluoro-1,5-diiodo-3-methoxybenzene
CID 130984918
2-[3,6-dimethoxy-7-(2-trimethylsilylethynyl)naphthalen-2-yl]ethynyl-trimethylsilane
CID 169050071
2-(3,4-dimethoxyphenyl)ethynyl-trimethylsilane
CID 11160666
2-[3,4,5-trimethoxy-2-(2-trimethylsilylethynyl)phenyl]ethanamine
CID 171919993
2-fluoro-5-iodo-3-methoxybenzonitrile
CID 131285030
ethyl 5-amino-6-iodo-3-methoxypyridine-2-carboxylate;ethyl 5-amino-3-methoxy-6-(2-trimethylsilylethynyl)pyridine-2-carboxylate;ethynyl(trimethyl)silane
CID 159063729
ethynyl(trimethyl)silane;4-fluoro-2-iodoaniline;4-fluoro-2-(2-trimethylsilylethynyl)aniline
CID 159717629
(2,3-difluoro-4-iodo-6-methoxyphenyl)-trimethylsilane
CID 164891648
2-(2-methoxyphenyl)ethynyl-trimethylsilane
CID 5140915
5-ethynyl-2-iodo-1,3-dimethoxybenzene
CID 134860651

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl-trimethylsilane;2,4-difluoro-3-iodo-1,5-dimethoxybenzene;ethynyl(trimethyl)silane?
The IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl-trimethylsilane;2,4-difluoro-3-iodo-1,5-dimethoxybenzene;ethynyl(trimethyl)silane (CID 159146471) is 2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl-trimethylsilane;2,4-difluoro-3-iodo-1,5-dimethoxybenzene;ethynyl(trimethyl)silane.
What is the SMILES notation for 2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl-trimethylsilane;2,4-difluoro-3-iodo-1,5-dimethoxybenzene;ethynyl(trimethyl)silane?
The canonical SMILES for 2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl-trimethylsilane;2,4-difluoro-3-iodo-1,5-dimethoxybenzene;ethynyl(trimethyl)silane is C#C[Si](C)(C)C.COc1cc(OC)c(F)c(C#C[Si](C)(C)C)c1F.COc1cc(OC)c(F)c(I)c1F.
What is the InChIKey of 2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl-trimethylsilane;2,4-difluoro-3-iodo-1,5-dimethoxybenzene;ethynyl(trimethyl)silane?
The InChIKey is KISYWRYKWRKABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2Si.C8H7F2IO2.C5H10Si/c1-16-10-8-11(17-2)13(15)9(12(10)14)6-7-18(3,4)5;1-12-4-3-5(13-2)7(10)8(11)6(4)9;1-5-6(2,3)4/h8H,1-5H3;3H,1-2H3;1H,2-4H3.
What are the key properties of 2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl-trimethylsilane;2,4-difluoro-3-iodo-1,5-dimethoxybenzene;ethynyl(trimethyl)silane?
2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl-trimethylsilane;2,4-difluoro-3-iodo-1,5-dimethoxybenzene;ethynyl(trimethyl)silane has a molecular weight of 668.61 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl-trimethylsilane;2,4-difluoro-3-iodo-1,5-dimethoxybenzene;ethynyl(trimethyl)silane is sourced from PubChem (CID 159146471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).