trimethylsilyl 3-methyl-4-(2,2,2-trifluoroacetyl)oxybenzoate

C13H15F3O4Si — CID 91741822

IUPACtrimethylsilyl 3-methyl-4-(2,2,2-trifluoroacetyl)oxybenzoate
SMILESCc1cc(C(=O)O[Si](C)(C)C)ccc1OC(=O)C(F)(F)F
InChIInChI=1S/C13H15F3O4Si/c1-8-7-9(11(17)20-21(2,3)4)5-6-10(8)19-12(18)13(14,15)16/h5-7H,1-4H3
InChIKeyHOEIELXXCIOBIZ-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.45
Rot. Bonds3

About trimethylsilyl 3-methyl-4-(2,2,2-trifluoroacetyl)oxybenzoate

trimethylsilyl 3-methyl-4-(2,2,2-trifluoroacetyl)oxybenzoate (PubChem CID 91741822) has the molecular formula C13H15F3O4Si and a molecular weight of 320.34 g/mol. Its IUPAC name is trimethylsilyl 3-methyl-4-(2,2,2-trifluoroacetyl)oxybenzoate.

Molecular Properties

Compound Nametrimethylsilyl 3-methyl-4-(2,2,2-trifluoroacetyl)oxybenzoate
PubChem CID91741822
Molecular FormulaC13H15F3O4Si
Molecular Weight320.34 g/mol
Exact Mass320.07
IUPAC Nametrimethylsilyl 3-methyl-4-(2,2,2-trifluoroacetyl)oxybenzoate
SMILESCc1cc(C(=O)O[Si](C)(C)C)ccc1OC(=O)C(F)(F)F
InChIInChI=1S/C13H15F3O4Si/c1-8-7-9(11(17)20-21(2,3)4)5-6-10(8)19-12(18)13(14,15)16/h5-7H,1-4H3
InChIKeyHOEIELXXCIOBIZ-UHFFFAOYSA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trimethylsilyl 4-acetyloxy-3-methylbenzoate
CID 91734163
trimethylsilyl 3-[3-(2,2,2-trifluoroacetyl)oxybenzoyl]oxybenzoate
CID 91735177
[2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 2752900
2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone
CID 82295021
(2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate
CID 91697466
(4-carbonochloridoyl-2-methylphenyl) acetate
CID 88906755
1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone
CID 91656292
2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 91656792
2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid
CID 70041682
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)propan-1-one
CID 103309388
(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 3-methyl-4-(2,2,2-trifluoroacetyl)oxybenzoate?
The IUPAC name of trimethylsilyl 3-methyl-4-(2,2,2-trifluoroacetyl)oxybenzoate (CID 91741822) is trimethylsilyl 3-methyl-4-(2,2,2-trifluoroacetyl)oxybenzoate.
What is the SMILES notation for trimethylsilyl 3-methyl-4-(2,2,2-trifluoroacetyl)oxybenzoate?
The canonical SMILES for trimethylsilyl 3-methyl-4-(2,2,2-trifluoroacetyl)oxybenzoate is Cc1cc(C(=O)O[Si](C)(C)C)ccc1OC(=O)C(F)(F)F.
What is the InChIKey of trimethylsilyl 3-methyl-4-(2,2,2-trifluoroacetyl)oxybenzoate?
The InChIKey is HOEIELXXCIOBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4Si/c1-8-7-9(11(17)20-21(2,3)4)5-6-10(8)19-12(18)13(14,15)16/h5-7H,1-4H3.
What are the key properties of trimethylsilyl 3-methyl-4-(2,2,2-trifluoroacetyl)oxybenzoate?
trimethylsilyl 3-methyl-4-(2,2,2-trifluoroacetyl)oxybenzoate has a molecular weight of 320.34 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 3-methyl-4-(2,2,2-trifluoroacetyl)oxybenzoate is sourced from PubChem (CID 91741822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).