[3-(difluoromethyl)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid

C22H28BF3O2Si — CID 178065635

IUPAC[3-(difluoromethyl)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid
SMILESCC(C)[Si](C#Cc1c(F)ccc2cc(C(F)F)cc(B(O)O)c12)(C(C)C)C(C)C
InChIInChI=1S/C22H28BF3O2Si/c1-13(2)29(14(3)4,15(5)6)10-9-18-20(24)8-7-16-11-17(22(25)26)12-19(21(16)18)23(27)28/h7-8,11-15,22,27-28H,1-6H3
InChIKeyCZYIFYSJNFGYJD-UHFFFAOYSA-N
MW420.36 g/mol
LogP5.17
Rot. Bonds5

About [3-(difluoromethyl)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid

[3-(difluoromethyl)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid (PubChem CID 178065635) has the molecular formula C22H28BF3O2Si and a molecular weight of 420.36 g/mol. Its IUPAC name is [3-(difluoromethyl)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid.

Molecular Properties

Compound Name[3-(difluoromethyl)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid
PubChem CID178065635
Molecular FormulaC22H28BF3O2Si
Molecular Weight420.36 g/mol
Exact Mass420.19
IUPAC Name[3-(difluoromethyl)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid
SMILESCC(C)[Si](C#Cc1c(F)ccc2cc(C(F)F)cc(B(O)O)c12)(C(C)C)C(C)C
InChIInChI=1S/C22H28BF3O2Si/c1-13(2)29(14(3)4,15(5)6)10-9-18-20(24)8-7-16-11-17(22(25)26)12-19(21(16)18)23(27)28/h7-8,11-15,22,27-28H,1-6H3
InChIKeyCZYIFYSJNFGYJD-UHFFFAOYSA-N
XLogP5.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid?
The IUPAC name of [3-(difluoromethyl)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid (CID 178065635) is [3-(difluoromethyl)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid.
What is the SMILES notation for [3-(difluoromethyl)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid?
The canonical SMILES for [3-(difluoromethyl)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid is CC(C)[Si](C#Cc1c(F)ccc2cc(C(F)F)cc(B(O)O)c12)(C(C)C)C(C)C.
What is the InChIKey of [3-(difluoromethyl)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid?
The InChIKey is CZYIFYSJNFGYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BF3O2Si/c1-13(2)29(14(3)4,15(5)6)10-9-18-20(24)8-7-16-11-17(22(25)26)12-19(21(16)18)23(27)28/h7-8,11-15,22,27-28H,1-6H3.
What are the key properties of [3-(difluoromethyl)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid?
[3-(difluoromethyl)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid has a molecular weight of 420.36 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid is sourced from PubChem (CID 178065635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).