ethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate

C15H22F2O2Si — CID 102368601

IUPACethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(F)(F)[Si](C)(C)C
InChIInChI=1S/C15H22F2O2Si/c1-5-19-14(18)13(15(16,17)20(2,3)4)11-12-9-7-6-8-10-12/h6-10,13H,5,11H2,1-4H3
InChIKeyPFOQSXWOJDHOCK-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.92
Rot. Bonds6

About ethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate

ethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate (PubChem CID 102368601) has the molecular formula C15H22F2O2Si and a molecular weight of 300.42 g/mol. Its IUPAC name is ethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate
PubChem CID102368601
Molecular FormulaC15H22F2O2Si
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Nameethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(F)(F)[Si](C)(C)C
InChIInChI=1S/C15H22F2O2Si/c1-5-19-14(18)13(15(16,17)20(2,3)4)11-12-9-7-6-8-10-12/h6-10,13H,5,11H2,1-4H3
InChIKeyPFOQSXWOJDHOCK-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 102079184
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ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
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CID 57289528
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CID 12567693

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate?
The IUPAC name of ethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate (CID 102368601) is ethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate.
What is the SMILES notation for ethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate?
The canonical SMILES for ethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate is CCOC(=O)C(Cc1ccccc1)C(F)(F)[Si](C)(C)C.
What is the InChIKey of ethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate?
The InChIKey is PFOQSXWOJDHOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O2Si/c1-5-19-14(18)13(15(16,17)20(2,3)4)11-12-9-7-6-8-10-12/h6-10,13H,5,11H2,1-4H3.
What are the key properties of ethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate?
ethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate has a molecular weight of 300.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate is sourced from PubChem (CID 102368601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).