methyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate

C13H15F2NO2Si — CID 131872723

IUPACmethyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(F)c(F)c1C#C[Si](C)(C)C
InChIInChI=1S/C13H15F2NO2Si/c1-18-13(17)16-11-6-5-10(14)12(15)9(11)7-8-19(2,3)4/h5-6H,1-4H3,(H,16,17)
InChIKeyPJARSBVSZYUBQH-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.37
Rot. Bonds1

About methyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate

methyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate (PubChem CID 131872723) has the molecular formula C13H15F2NO2Si and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate
PubChem CID131872723
Molecular FormulaC13H15F2NO2Si
Molecular Weight283.35 g/mol
Exact Mass283.08
IUPAC Namemethyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(F)c(F)c1C#C[Si](C)(C)C
InChIInChI=1S/C13H15F2NO2Si/c1-18-13(17)16-11-6-5-10(14)12(15)9(11)7-8-19(2,3)4/h5-6H,1-4H3,(H,16,17)
InChIKeyPJARSBVSZYUBQH-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate?
The IUPAC name of methyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate (CID 131872723) is methyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate.
What is the SMILES notation for methyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate?
The canonical SMILES for methyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate is COC(=O)Nc1ccc(F)c(F)c1C#C[Si](C)(C)C.
What is the InChIKey of methyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate?
The InChIKey is PJARSBVSZYUBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2Si/c1-18-13(17)16-11-6-5-10(14)12(15)9(11)7-8-19(2,3)4/h5-6H,1-4H3,(H,16,17).
What are the key properties of methyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate?
methyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate has a molecular weight of 283.35 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate is sourced from PubChem (CID 131872723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).