1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-4-methylpentan-3-one

C19H31FO2Si — CID 22573045

IUPAC1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-4-methylpentan-3-one
SMILESCC(C)C(=O)CCc1ccc(F)cc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H31FO2Si/c1-14(2)18(21)11-9-15-8-10-17(20)12-16(15)13-22-23(6,7)19(3,4)5/h8,10,12,14H,9,11,13H2,1-7H3
InChIKeyWATITKHROZRVSB-UHFFFAOYSA-N
MW338.54 g/mol
LogP5.51
Rot. Bonds7

About 1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-4-methylpentan-3-one

1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-4-methylpentan-3-one (PubChem CID 22573045) has the molecular formula C19H31FO2Si and a molecular weight of 338.54 g/mol. Its IUPAC name is 1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-4-methylpentan-3-one.

Molecular Properties

Compound Name1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-4-methylpentan-3-one
PubChem CID22573045
Molecular FormulaC19H31FO2Si
Molecular Weight338.54 g/mol
Exact Mass338.21
IUPAC Name1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-4-methylpentan-3-one
SMILESCC(C)C(=O)CCc1ccc(F)cc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H31FO2Si/c1-14(2)18(21)11-9-15-8-10-17(20)12-16(15)13-22-23(6,7)19(3,4)5/h8,10,12,14H,9,11,13H2,1-7H3
InChIKeyWATITKHROZRVSB-UHFFFAOYSA-N
XLogP5.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-4-methylpentan-3-one?
The IUPAC name of 1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-4-methylpentan-3-one (CID 22573045) is 1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-4-methylpentan-3-one.
What is the SMILES notation for 1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-4-methylpentan-3-one?
The canonical SMILES for 1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-4-methylpentan-3-one is CC(C)C(=O)CCc1ccc(F)cc1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-4-methylpentan-3-one?
The InChIKey is WATITKHROZRVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FO2Si/c1-14(2)18(21)11-9-15-8-10-17(20)12-16(15)13-22-23(6,7)19(3,4)5/h8,10,12,14H,9,11,13H2,1-7H3.
What are the key properties of 1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-4-methylpentan-3-one?
1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-4-methylpentan-3-one has a molecular weight of 338.54 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-4-methylpentan-3-one is sourced from PubChem (CID 22573045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).