[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid

C6H4BF4NO2 — CID 53484303

IUPAC[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESOB(O)c1cc(C(F)(F)F)cnc1F
InChIInChI=1S/C6H4BF4NO2/c8-5-4(7(13)14)1-3(2-12-5)6(9,10)11/h1-2,13-14H
InChIKeyPVDFJVJLKFKDGJ-UHFFFAOYSA-N
MW208.91 g/mol
LogP-0.08
Rot. Bonds1

About [2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid

[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 53484303) has the molecular formula C6H4BF4NO2 and a molecular weight of 208.91 g/mol. Its IUPAC name is [2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid
PubChem CID53484303
Molecular FormulaC6H4BF4NO2
Molecular Weight208.91 g/mol
Exact Mass209.03
IUPAC Name[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESOB(O)c1cc(C(F)(F)F)cnc1F
InChIInChI=1S/C6H4BF4NO2/c8-5-4(7(13)14)1-3(2-12-5)6(9,10)11/h1-2,13-14H
InChIKeyPVDFJVJLKFKDGJ-UHFFFAOYSA-N
XLogP-0.08
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.91
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid?
The IUPAC name of [2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 53484303) is [2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for [2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid is OB(O)c1cc(C(F)(F)F)cnc1F.
What is the InChIKey of [2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid?
The InChIKey is PVDFJVJLKFKDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BF4NO2/c8-5-4(7(13)14)1-3(2-12-5)6(9,10)11/h1-2,13-14H.
What are the key properties of [2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid?
[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 208.91 g/mol, XLogP of -0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 53484303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).