methyl (2R)-2-cyano-2-[4-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetate

C14H16F3NO3Si — CID 45379164

IUPACmethyl (2R)-2-cyano-2-[4-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetate
SMILESCOC(=O)[C@@](C#N)(O[Si](C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3Si/c1-20-12(19)13(9-18,21-22(2,3)4)10-5-7-11(8-6-10)14(15,16)17/h5-8H,1-4H3/t13-/m0/s1
InChIKeyAOQWFTMBPXBHOA-ZDUSSCGKSA-N
MW331.37 g/mol
LogP3.45
Rot. Bonds4

About methyl (2R)-2-cyano-2-[4-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetate

methyl (2R)-2-cyano-2-[4-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetate (PubChem CID 45379164) has the molecular formula C14H16F3NO3Si and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl (2R)-2-cyano-2-[4-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetate.

Molecular Properties

Compound Namemethyl (2R)-2-cyano-2-[4-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetate
PubChem CID45379164
Molecular FormulaC14H16F3NO3Si
Molecular Weight331.37 g/mol
Exact Mass331.09
IUPAC Namemethyl (2R)-2-cyano-2-[4-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetate
SMILESCOC(=O)[C@@](C#N)(O[Si](C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3Si/c1-20-12(19)13(9-18,21-22(2,3)4)10-5-7-11(8-6-10)14(15,16)17/h5-8H,1-4H3/t13-/m0/s1
InChIKeyAOQWFTMBPXBHOA-ZDUSSCGKSA-N
XLogP3.45
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-cyano-2-[4-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetate?
The IUPAC name of methyl (2R)-2-cyano-2-[4-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetate (CID 45379164) is methyl (2R)-2-cyano-2-[4-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetate.
What is the SMILES notation for methyl (2R)-2-cyano-2-[4-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetate?
The canonical SMILES for methyl (2R)-2-cyano-2-[4-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetate is COC(=O)[C@@](C#N)(O[Si](C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2R)-2-cyano-2-[4-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetate?
The InChIKey is AOQWFTMBPXBHOA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16F3NO3Si/c1-20-12(19)13(9-18,21-22(2,3)4)10-5-7-11(8-6-10)14(15,16)17/h5-8H,1-4H3/t13-/m0/s1.
What are the key properties of methyl (2R)-2-cyano-2-[4-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetate?
methyl (2R)-2-cyano-2-[4-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetate has a molecular weight of 331.37 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-cyano-2-[4-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetate is sourced from PubChem (CID 45379164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).