ethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate

C17H25F2NO3Si — CID 154721079

IUPACethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate
SMILESCCOC(=O)C(F)(F)CC(NC(C)=O)c1ccc([Si](C)(C)C)cc1
InChIInChI=1S/C17H25F2NO3Si/c1-6-23-16(22)17(18,19)11-15(20-12(2)21)13-7-9-14(10-8-13)24(3,4)5/h7-10,15H,6,11H2,1-5H3,(H,20,21)
InChIKeyCDHXYWHAQNKNAA-UHFFFAOYSA-N
MW357.47 g/mol
LogP3.00
Rot. Bonds7

About ethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate

ethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate (PubChem CID 154721079) has the molecular formula C17H25F2NO3Si and a molecular weight of 357.47 g/mol. Its IUPAC name is ethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate
PubChem CID154721079
Molecular FormulaC17H25F2NO3Si
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Nameethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate
SMILESCCOC(=O)C(F)(F)CC(NC(C)=O)c1ccc([Si](C)(C)C)cc1
InChIInChI=1S/C17H25F2NO3Si/c1-6-23-16(22)17(18,19)11-15(20-12(2)21)13-7-9-14(10-8-13)24(3,4)5/h7-10,15H,6,11H2,1-5H3,(H,20,21)
InChIKeyCDHXYWHAQNKNAA-UHFFFAOYSA-N
XLogP3.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
Ethyl (3S)-3-(4,4-difluorocyclohexane-1-carboxamido)-3-phenylpropanoate
CID 20609968
(S)-3-Acetylamino-2,2-difluoro-4-phenyl-butyric acid methyl ester
CID 10061732
Ethyl 3-(4-fluorophenyl)-3-(octylamino)propanoate
CID 16078853
3-Methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 5272861
L-Phenylalanine, N-(trifluoroacetyl)-, butyl ester
CID 521392
l-Phenylalanine, n-heptafluorobutyryl-, propyl ester
CID 562775
l-Phenylalanine, N-(trifluoroacetyl)-, trimethylsilyl ester
CID 22294845
l-Phenylalanine, n-pentafluoropropionyl-, butyl ester
CID 85984512
l-Phenylalanine, n-heptafluorobutyryl-, butyl ester
CID 86238647
l-Phenylalanine, n-pentafluoropropionyl-, nonyl ester
CID 91719458
l-Phenylalanine, n-pentafluoropropionyl-, decyl ester
CID 91719459

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate?
The IUPAC name of ethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate (CID 154721079) is ethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate.
What is the SMILES notation for ethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate?
The canonical SMILES for ethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate is CCOC(=O)C(F)(F)CC(NC(C)=O)c1ccc([Si](C)(C)C)cc1.
What is the InChIKey of ethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate?
The InChIKey is CDHXYWHAQNKNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NO3Si/c1-6-23-16(22)17(18,19)11-15(20-12(2)21)13-7-9-14(10-8-13)24(3,4)5/h7-10,15H,6,11H2,1-5H3,(H,20,21).
What are the key properties of ethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate?
ethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate has a molecular weight of 357.47 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate is sourced from PubChem (CID 154721079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).