3-bromo-5-fluorobenzonitrile;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]boronic acid;3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorobenzonitrile

C40H50BBrF2N2O4Si2 — CID 159305132

IUPAC3-bromo-5-fluorobenzonitrile;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]boronic acid;3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)OCc1cccc(-c2cc(F)cc(C#N)c2)c1.CC(C)(C)[Si](C)(C)OCc1cccc(B(O)O)c1.N#Cc1cc(F)cc(Br)c1
InChIInChI=1S/C20H24FNOSi.C13H23BO3Si.C7H3BrFN/c1-20(2,3)24(4,5)23-14-15-7-6-8-17(9-15)18-10-16(13-22)11-19(21)12-18;1-13(2,3)18(4,5)17-10-11-7-6-8-12(9-11)14(15)16;8-6-1-5(4-10)2-7(9)3-6/h6-12H,14H2,1-5H3;6-9,15-16H,10H2,1-5H3;1-3H
InChIKeyLBVBMIRWOFZVEC-UHFFFAOYSA-N
MW807.73 g/mol
LogP10.23
Rot. Bonds8

About 3-bromo-5-fluorobenzonitrile;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]boronic acid;3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorobenzonitrile

3-bromo-5-fluorobenzonitrile;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]boronic acid;3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorobenzonitrile (PubChem CID 159305132) has the molecular formula C40H50BBrF2N2O4Si2 and a molecular weight of 807.73 g/mol. Its IUPAC name is 3-bromo-5-fluorobenzonitrile;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]boronic acid;3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-bromo-5-fluorobenzonitrile;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]boronic acid;3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorobenzonitrile
PubChem CID159305132
Molecular FormulaC40H50BBrF2N2O4Si2
Molecular Weight807.73 g/mol
Exact Mass806.26
IUPAC Name3-bromo-5-fluorobenzonitrile;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]boronic acid;3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)OCc1cccc(-c2cc(F)cc(C#N)c2)c1.CC(C)(C)[Si](C)(C)OCc1cccc(B(O)O)c1.N#Cc1cc(F)cc(Br)c1
InChIInChI=1S/C20H24FNOSi.C13H23BO3Si.C7H3BrFN/c1-20(2,3)24(4,5)23-14-15-7-6-8-17(9-15)18-10-16(13-22)11-19(21)12-18;1-13(2,3)18(4,5)17-10-11-7-6-8-12(9-11)14(15)16;8-6-1-5(4-10)2-7(9)3-6/h6-12H,14H2,1-5H3;6-9,15-16H,10H2,1-5H3;1-3H
InChIKeyLBVBMIRWOFZVEC-UHFFFAOYSA-N
XLogP10.23
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.73
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-5-fluorobenzonitrile;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]boronic acid;3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorobenzonitrile?
The IUPAC name of 3-bromo-5-fluorobenzonitrile;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]boronic acid;3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorobenzonitrile (CID 159305132) is 3-bromo-5-fluorobenzonitrile;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]boronic acid;3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-bromo-5-fluorobenzonitrile;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]boronic acid;3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-bromo-5-fluorobenzonitrile;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]boronic acid;3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorobenzonitrile is CC(C)(C)[Si](C)(C)OCc1cccc(-c2cc(F)cc(C#N)c2)c1.CC(C)(C)[Si](C)(C)OCc1cccc(B(O)O)c1.N#Cc1cc(F)cc(Br)c1.
What is the InChIKey of 3-bromo-5-fluorobenzonitrile;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]boronic acid;3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorobenzonitrile?
The InChIKey is LBVBMIRWOFZVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNOSi.C13H23BO3Si.C7H3BrFN/c1-20(2,3)24(4,5)23-14-15-7-6-8-17(9-15)18-10-16(13-22)11-19(21)12-18;1-13(2,3)18(4,5)17-10-11-7-6-8-12(9-11)14(15)16;8-6-1-5(4-10)2-7(9)3-6/h6-12H,14H2,1-5H3;6-9,15-16H,10H2,1-5H3;1-3H.
What are the key properties of 3-bromo-5-fluorobenzonitrile;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]boronic acid;3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorobenzonitrile?
3-bromo-5-fluorobenzonitrile;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]boronic acid;3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorobenzonitrile has a molecular weight of 807.73 g/mol, XLogP of 10.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluorobenzonitrile;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]boronic acid;3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorobenzonitrile is sourced from PubChem (CID 159305132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).