2-bromo-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethanone

C20H24BrClFNO2Si — CID 90062085

IUPAC2-bromo-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethanone
SMILESCC(C)(C)[Si](C)(C)OCc1cc(C(=O)CBr)nc(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C20H24BrClFNO2Si/c1-20(2,3)27(4,5)26-12-13-8-17(24-18(9-13)19(25)11-21)14-6-7-16(23)15(22)10-14/h6-10H,11-12H2,1-5H3
InChIKeyZHBWJNMDLIESSR-UHFFFAOYSA-N
MW472.86 g/mol
LogP6.64
Rot. Bonds6

About 2-bromo-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethanone

2-bromo-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethanone (PubChem CID 90062085) has the molecular formula C20H24BrClFNO2Si and a molecular weight of 472.86 g/mol. Its IUPAC name is 2-bromo-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethanone
PubChem CID90062085
Molecular FormulaC20H24BrClFNO2Si
Molecular Weight472.86 g/mol
Exact Mass471.04
IUPAC Name2-bromo-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethanone
SMILESCC(C)(C)[Si](C)(C)OCc1cc(C(=O)CBr)nc(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C20H24BrClFNO2Si/c1-20(2,3)27(4,5)26-12-13-8-17(24-18(9-13)19(25)11-21)14-6-7-16(23)15(22)10-14/h6-10H,11-12H2,1-5H3
InChIKeyZHBWJNMDLIESSR-UHFFFAOYSA-N
XLogP6.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.86
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-bromo-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethanone (CID 90062085) is 2-bromo-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethanone is CC(C)(C)[Si](C)(C)OCc1cc(C(=O)CBr)nc(-c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 2-bromo-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethanone?
The InChIKey is ZHBWJNMDLIESSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClFNO2Si/c1-20(2,3)27(4,5)26-12-13-8-17(24-18(9-13)19(25)11-21)14-6-7-16(23)15(22)10-14/h6-10H,11-12H2,1-5H3.
What are the key properties of 2-bromo-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethanone?
2-bromo-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethanone has a molecular weight of 472.86 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 90062085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).