1-[2-bromo-3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one

C18H28BrFO2Si — CID 67670236

IUPAC1-[2-bromo-3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
SMILESCCC(=O)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c1Br
InChIInChI=1S/C18H28BrFO2Si/c1-8-15(21)14-9-10-16(18(20)17(14)19)22-23(11(2)3,12(4)5)13(6)7/h9-13H,8H2,1-7H3
InChIKeyGIMADOJBZARXBI-UHFFFAOYSA-N
MW403.41 g/mol
LogP6.74
Rot. Bonds7

About 1-[2-bromo-3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one

1-[2-bromo-3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one (PubChem CID 67670236) has the molecular formula C18H28BrFO2Si and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-[2-bromo-3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-bromo-3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
PubChem CID67670236
Molecular FormulaC18H28BrFO2Si
Molecular Weight403.41 g/mol
Exact Mass402.10
IUPAC Name1-[2-bromo-3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
SMILESCCC(=O)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c1Br
InChIInChI=1S/C18H28BrFO2Si/c1-8-15(21)14-9-10-16(18(20)17(14)19)22-23(11(2)3,12(4)5)13(6)7/h9-13H,8H2,1-7H3
InChIKeyGIMADOJBZARXBI-UHFFFAOYSA-N
XLogP6.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.41
LogP ≤ 56.74
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-bromo-3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?
The IUPAC name of 1-[2-bromo-3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one (CID 67670236) is 1-[2-bromo-3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one.
What is the SMILES notation for 1-[2-bromo-3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?
The canonical SMILES for 1-[2-bromo-3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one is CCC(=O)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c1Br.
What is the InChIKey of 1-[2-bromo-3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?
The InChIKey is GIMADOJBZARXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrFO2Si/c1-8-15(21)14-9-10-16(18(20)17(14)19)22-23(11(2)3,12(4)5)13(6)7/h9-13H,8H2,1-7H3.
What are the key properties of 1-[2-bromo-3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?
1-[2-bromo-3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one has a molecular weight of 403.41 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one is sourced from PubChem (CID 67670236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).