methyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate

C13H14F2O2Si — CID 140966195

IUPACmethyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate
SMILESCOC(=O)c1c(F)cc(C#C[Si](C)(C)C)cc1F
InChIInChI=1S/C13H14F2O2Si/c1-17-13(16)12-10(14)7-9(8-11(12)15)5-6-18(2,3)4/h7-8H,1-4H3
InChIKeyWCNBARSFJJVYGK-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.98
Rot. Bonds1

About methyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate

methyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate (PubChem CID 140966195) has the molecular formula C13H14F2O2Si and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate.

Molecular Properties

Compound Namemethyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate
PubChem CID140966195
Molecular FormulaC13H14F2O2Si
Molecular Weight268.33 g/mol
Exact Mass268.07
IUPAC Namemethyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate
SMILESCOC(=O)c1c(F)cc(C#C[Si](C)(C)C)cc1F
InChIInChI=1S/C13H14F2O2Si/c1-17-13(16)12-10(14)7-9(8-11(12)15)5-6-18(2,3)4/h7-8H,1-4H3
InChIKeyWCNBARSFJJVYGK-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,6-difluoro-4-(2-trimethylsilylethynyl)phenyl]methanol
CID 151363788
methyl 2-hydroxy-5-(2-trimethylsilylethynyl)benzoate
CID 19423395
methyl 4-(dimethylamino)-2,6-difluorobenzoate
CID 66909134
methyl 2-fluoro-4,6-diiodobenzoate
CID 130766583
methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate
CID 150746407
methyl 4-(1-aminoethyl)-2,6-difluorobenzoate
CID 167297301
methyl 2,3-dimethoxy-6-(2-trimethylsilylethynyl)benzoate
CID 11197116
3,6-difluoro-2-[[2-methoxycarbonyl-4-(2-trimethylsilylethynyl)phenyl]methylamino]-4-phenylbenzoic acid
CID 175362557
methyl 2,3,6-trifluoro-4-hydroxybenzoate
CID 131118987
methyl 2-(2-trimethylsilylethynyl)naphthalene-1-carboxylate
CID 66640173
methyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate
CID 131872723
methyl 2,6-difluoro-4-pyridazin-4-ylbenzoate
CID 177119222

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate?
The IUPAC name of methyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate (CID 140966195) is methyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate.
What is the SMILES notation for methyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate?
The canonical SMILES for methyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate is COC(=O)c1c(F)cc(C#C[Si](C)(C)C)cc1F.
What is the InChIKey of methyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate?
The InChIKey is WCNBARSFJJVYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2Si/c1-17-13(16)12-10(14)7-9(8-11(12)15)5-6-18(2,3)4/h7-8H,1-4H3.
What are the key properties of methyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate?
methyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate has a molecular weight of 268.33 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate is sourced from PubChem (CID 140966195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).