3-acetylbenzaldehyde;1-[3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)phenyl]ethanone

C22H25F3O4Si — CID 158285953

IUPAC3-acetylbenzaldehyde;1-[3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)phenyl]ethanone
SMILESCC(=O)c1cccc(C(O[Si](C)(C)C)C(F)(F)F)c1.CC(=O)c1cccc(C=O)c1
InChIInChI=1S/C13H17F3O2Si.C9H8O2/c1-9(17)10-6-5-7-11(8-10)12(13(14,15)16)18-19(2,3)4;1-7(11)9-4-2-3-8(5-9)6-10/h5-8,12H,1-4H3;2-6H,1H3
InChIKeyGKUADQIFYWVSAI-UHFFFAOYSA-N
MW438.52 g/mol
LogP6.05
Rot. Bonds6

About 3-acetylbenzaldehyde;1-[3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)phenyl]ethanone

3-acetylbenzaldehyde;1-[3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)phenyl]ethanone (PubChem CID 158285953) has the molecular formula C22H25F3O4Si and a molecular weight of 438.52 g/mol. Its IUPAC name is 3-acetylbenzaldehyde;1-[3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)phenyl]ethanone.

Molecular Properties

Compound Name3-acetylbenzaldehyde;1-[3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)phenyl]ethanone
PubChem CID158285953
Molecular FormulaC22H25F3O4Si
Molecular Weight438.52 g/mol
Exact Mass438.15
IUPAC Name3-acetylbenzaldehyde;1-[3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)phenyl]ethanone
SMILESCC(=O)c1cccc(C(O[Si](C)(C)C)C(F)(F)F)c1.CC(=O)c1cccc(C=O)c1
InChIInChI=1S/C13H17F3O2Si.C9H8O2/c1-9(17)10-6-5-7-11(8-10)12(13(14,15)16)18-19(2,3)4;1-7(11)9-4-2-3-8(5-9)6-10/h5-8,12H,1-4H3;2-6H,1H3
InChIKeyGKUADQIFYWVSAI-UHFFFAOYSA-N
XLogP6.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)
CID 158368038
3-[(3-acetylphenyl)-(3-formylphenyl)phosphanyl]benzaldehyde
CID 146390057
3-formylbenzoic acid;methanol
CID 142242456
methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate
CID 161282560
lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide
CID 158449312
1-(3-trimethylsilyloxyphenyl)ethanone
CID 606413
N-[(1R)-3,3,3-trifluoro-1-(3-formylphenyl)propyl]acetamide
CID 129412242
1-(3-acetylphenyl)ethyl acetate
CID 155934907
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzaldehyde
CID 102722458
1-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl)phenyl]ethanone
CID 156763840
3-formylbenzoyl iodide
CID 88830571
1-[3-(hydroxyiminomethyl)phenyl]ethanone
CID 139968005

Frequently Asked Questions

What is the IUPAC name of 3-acetylbenzaldehyde;1-[3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)phenyl]ethanone?
The IUPAC name of 3-acetylbenzaldehyde;1-[3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)phenyl]ethanone (CID 158285953) is 3-acetylbenzaldehyde;1-[3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)phenyl]ethanone.
What is the SMILES notation for 3-acetylbenzaldehyde;1-[3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)phenyl]ethanone?
The canonical SMILES for 3-acetylbenzaldehyde;1-[3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)phenyl]ethanone is CC(=O)c1cccc(C(O[Si](C)(C)C)C(F)(F)F)c1.CC(=O)c1cccc(C=O)c1.
What is the InChIKey of 3-acetylbenzaldehyde;1-[3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)phenyl]ethanone?
The InChIKey is GKUADQIFYWVSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2Si.C9H8O2/c1-9(17)10-6-5-7-11(8-10)12(13(14,15)16)18-19(2,3)4;1-7(11)9-4-2-3-8(5-9)6-10/h5-8,12H,1-4H3;2-6H,1H3.
What are the key properties of 3-acetylbenzaldehyde;1-[3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)phenyl]ethanone?
3-acetylbenzaldehyde;1-[3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)phenyl]ethanone has a molecular weight of 438.52 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylbenzaldehyde;1-[3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)phenyl]ethanone is sourced from PubChem (CID 158285953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).