(1-phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate

C16H21F3O2Si — CID 91306557

IUPAC(1-phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate
SMILESC[Si](C)(C)CC=CCC(OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H21F3O2Si/c1-22(2,3)12-8-7-11-14(13-9-5-4-6-10-13)21-15(20)16(17,18)19/h4-10,14H,11-12H2,1-3H3
InChIKeyCGCSJYCSIONXRE-UHFFFAOYSA-N
MW330.42 g/mol
LogP5.12
Rot. Bonds6

About (1-phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate

(1-phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate (PubChem CID 91306557) has the molecular formula C16H21F3O2Si and a molecular weight of 330.42 g/mol. Its IUPAC name is (1-phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate
PubChem CID91306557
Molecular FormulaC16H21F3O2Si
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name(1-phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate
SMILESC[Si](C)(C)CC=CCC(OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H21F3O2Si/c1-22(2,3)12-8-7-11-14(13-9-5-4-6-10-13)21-15(20)16(17,18)19/h4-10,14H,11-12H2,1-3H3
InChIKeyCGCSJYCSIONXRE-UHFFFAOYSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate (CID 91306557) is (1-phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate is C[Si](C)(C)CC=CCC(OC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (1-phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate?
The InChIKey is CGCSJYCSIONXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O2Si/c1-22(2,3)12-8-7-11-14(13-9-5-4-6-10-13)21-15(20)16(17,18)19/h4-10,14H,11-12H2,1-3H3.
What are the key properties of (1-phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate?
(1-phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate has a molecular weight of 330.42 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 91306557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).