bis[3-fluoro-2-(trifluoromethyl)phenyl]borinic acid

C14H7BF8O — CID 53216380

IUPACbis[3-fluoro-2-(trifluoromethyl)phenyl]borinic acid
SMILESOB(c1cccc(F)c1C(F)(F)F)c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C14H7BF8O/c16-9-5-1-3-7(11(9)13(18,19)20)15(24)8-4-2-6-10(17)12(8)14(21,22)23/h1-6,24H
InChIKeyCPVWDJSKJMCXQY-UHFFFAOYSA-N
MW354.01 g/mol
LogP3.10
Rot. Bonds2

About bis[3-fluoro-2-(trifluoromethyl)phenyl]borinic acid

bis[3-fluoro-2-(trifluoromethyl)phenyl]borinic acid (PubChem CID 53216380) has the molecular formula C14H7BF8O and a molecular weight of 354.01 g/mol. Its IUPAC name is bis[3-fluoro-2-(trifluoromethyl)phenyl]borinic acid.

Molecular Properties

Compound Namebis[3-fluoro-2-(trifluoromethyl)phenyl]borinic acid
PubChem CID53216380
Molecular FormulaC14H7BF8O
Molecular Weight354.01 g/mol
Exact Mass354.05
IUPAC Namebis[3-fluoro-2-(trifluoromethyl)phenyl]borinic acid
SMILESOB(c1cccc(F)c1C(F)(F)F)c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C14H7BF8O/c16-9-5-1-3-7(11(9)13(18,19)20)15(24)8-4-2-6-10(17)12(8)14(21,22)23/h1-6,24H
InChIKeyCPVWDJSKJMCXQY-UHFFFAOYSA-N
XLogP3.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.01
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 bis[3-fluoro-2-(trifluoromethyl)phenyl]borinic acid?
The IUPAC name of bis[3-fluoro-2-(trifluoromethyl)phenyl]borinic acid (CID 53216380) is bis[3-fluoro-2-(trifluoromethyl)phenyl]borinic acid.
What is the SMILES notation for bis[3-fluoro-2-(trifluoromethyl)phenyl]borinic acid?
The canonical SMILES for bis[3-fluoro-2-(trifluoromethyl)phenyl]borinic acid is OB(c1cccc(F)c1C(F)(F)F)c1cccc(F)c1C(F)(F)F.
What is the InChIKey of bis[3-fluoro-2-(trifluoromethyl)phenyl]borinic acid?
The InChIKey is CPVWDJSKJMCXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BF8O/c16-9-5-1-3-7(11(9)13(18,19)20)15(24)8-4-2-6-10(17)12(8)14(21,22)23/h1-6,24H.
What are the key properties of bis[3-fluoro-2-(trifluoromethyl)phenyl]borinic acid?
bis[3-fluoro-2-(trifluoromethyl)phenyl]borinic acid has a molecular weight of 354.01 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-fluoro-2-(trifluoromethyl)phenyl]borinic acid is sourced from PubChem (CID 53216380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).