[3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-2-fluorophenyl]boronic acid

C12H19BClFO3Si — CID 171338487

IUPAC[3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-2-fluorophenyl]boronic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(B(O)O)c1F
InChIInChI=1S/C12H19BClFO3Si/c1-12(2,3)19(4,5)18-9-7-6-8(14)10(11(9)15)13(16)17/h6-7,16-17H,1-5H3
InChIKeyBBMSAOYBWCJJQV-UHFFFAOYSA-N
MW304.63 g/mol
LogP2.54
Rot. Bonds3

About [3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-2-fluorophenyl]boronic acid

[3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-2-fluorophenyl]boronic acid (PubChem CID 171338487) has the molecular formula C12H19BClFO3Si and a molecular weight of 304.63 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-2-fluorophenyl]boronic acid
PubChem CID171338487
Molecular FormulaC12H19BClFO3Si
Molecular Weight304.63 g/mol
Exact Mass304.09
IUPAC Name[3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-2-fluorophenyl]boronic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(B(O)O)c1F
InChIInChI=1S/C12H19BClFO3Si/c1-12(2,3)19(4,5)18-9-7-6-8(14)10(11(9)15)13(16)17/h6-7,16-17H,1-5H3
InChIKeyBBMSAOYBWCJJQV-UHFFFAOYSA-N
XLogP2.54
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.63
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-2-fluorophenyl]boronic acid?
The IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-2-fluorophenyl]boronic acid (CID 171338487) is [3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-2-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-2-fluorophenyl]boronic acid?
The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-2-fluorophenyl]boronic acid is CC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(B(O)O)c1F.
What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-2-fluorophenyl]boronic acid?
The InChIKey is BBMSAOYBWCJJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BClFO3Si/c1-12(2,3)19(4,5)18-9-7-6-8(14)10(11(9)15)13(16)17/h6-7,16-17H,1-5H3.
What are the key properties of [3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-2-fluorophenyl]boronic acid?
[3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-2-fluorophenyl]boronic acid has a molecular weight of 304.63 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-2-fluorophenyl]boronic acid is sourced from PubChem (CID 171338487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).