2-trimethylsilylethyl 5-(bromomethyl)-2-fluorobenzoate

C13H18BrFO2Si — CID 139974020

IUPAC2-trimethylsilylethyl 5-(bromomethyl)-2-fluorobenzoate
SMILESC[Si](C)(C)CCOC(=O)c1cc(CBr)ccc1F
InChIInChI=1S/C13H18BrFO2Si/c1-18(2,3)7-6-17-13(16)11-8-10(9-14)4-5-12(11)15/h4-5,8H,6-7,9H2,1-3H3
InChIKeyRZSPYRDZCFPYFI-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.22
Rot. Bonds5

About 2-trimethylsilylethyl 5-(bromomethyl)-2-fluorobenzoate

2-trimethylsilylethyl 5-(bromomethyl)-2-fluorobenzoate (PubChem CID 139974020) has the molecular formula C13H18BrFO2Si and a molecular weight of 333.27 g/mol. Its IUPAC name is 2-trimethylsilylethyl 5-(bromomethyl)-2-fluorobenzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 5-(bromomethyl)-2-fluorobenzoate
PubChem CID139974020
Molecular FormulaC13H18BrFO2Si
Molecular Weight333.27 g/mol
Exact Mass332.02
IUPAC Name2-trimethylsilylethyl 5-(bromomethyl)-2-fluorobenzoate
SMILESC[Si](C)(C)CCOC(=O)c1cc(CBr)ccc1F
InChIInChI=1S/C13H18BrFO2Si/c1-18(2,3)7-6-17-13(16)11-8-10(9-14)4-5-12(11)15/h4-5,8H,6-7,9H2,1-3H3
InChIKeyRZSPYRDZCFPYFI-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 5-(bromomethyl)-2-fluorobenzoate?
The IUPAC name of 2-trimethylsilylethyl 5-(bromomethyl)-2-fluorobenzoate (CID 139974020) is 2-trimethylsilylethyl 5-(bromomethyl)-2-fluorobenzoate.
What is the SMILES notation for 2-trimethylsilylethyl 5-(bromomethyl)-2-fluorobenzoate?
The canonical SMILES for 2-trimethylsilylethyl 5-(bromomethyl)-2-fluorobenzoate is C[Si](C)(C)CCOC(=O)c1cc(CBr)ccc1F.
What is the InChIKey of 2-trimethylsilylethyl 5-(bromomethyl)-2-fluorobenzoate?
The InChIKey is RZSPYRDZCFPYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO2Si/c1-18(2,3)7-6-17-13(16)11-8-10(9-14)4-5-12(11)15/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 2-trimethylsilylethyl 5-(bromomethyl)-2-fluorobenzoate?
2-trimethylsilylethyl 5-(bromomethyl)-2-fluorobenzoate has a molecular weight of 333.27 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 5-(bromomethyl)-2-fluorobenzoate is sourced from PubChem (CID 139974020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).