Boronic acid 3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-5-trifluoromethyl-pyridine

C12H17B2F3NO4 — CID 86732687

IUPAC—
SMILESCC1(C)OB(c2cncc(C(F)(F)F)c2)OC1(C)C.O[B]O
InChIInChI=1S/C12H15BF3NO2.BH2O2/c1-10(2)11(3,4)19-13(18-10)9-5-8(6-17-7-9)12(14,15)16;2-1-3/h5-7H,1-4H3;2-3H
InChIKeyGOGBIBPQPGTAIT-UHFFFAOYSA-N
MW317.89 g/mol
LogP0.90
Rot. Bonds1

About Boronic acid 3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-5-trifluoromethyl-pyridine

Boronic acid 3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-5-trifluoromethyl-pyridine (PubChem CID 86732687) has the molecular formula C12H17B2F3NO4 and a molecular weight of 317.89 g/mol.

Molecular Properties

Compound NameBoronic acid 3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-5-trifluoromethyl-pyridine
PubChem CID86732687
Molecular FormulaC12H17B2F3NO4
Molecular Weight317.89 g/mol
Exact Mass318.13
IUPAC Name—
SMILESCC1(C)OB(c2cncc(C(F)(F)F)c2)OC1(C)C.O[B]O
InChIInChI=1S/C12H15BF3NO2.BH2O2/c1-10(2)11(3,4)19-13(18-10)9-5-8(6-17-7-9)12(14,15)16;2-1-3/h5-7H,1-4H3;2-3H
InChIKeyGOGBIBPQPGTAIT-UHFFFAOYSA-N
XLogP0.90
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.89
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 Boronic acid 3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-5-trifluoromethyl-pyridine?
The IUPAC name of Boronic acid 3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-5-trifluoromethyl-pyridine (CID 86732687) is not available.
What is the SMILES notation for Boronic acid 3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-5-trifluoromethyl-pyridine?
The canonical SMILES for Boronic acid 3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-5-trifluoromethyl-pyridine is CC1(C)OB(c2cncc(C(F)(F)F)c2)OC1(C)C.O[B]O.
What is the InChIKey of Boronic acid 3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-5-trifluoromethyl-pyridine?
The InChIKey is GOGBIBPQPGTAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BF3NO2.BH2O2/c1-10(2)11(3,4)19-13(18-10)9-5-8(6-17-7-9)12(14,15)16;2-1-3/h5-7H,1-4H3;2-3H.
What are the key properties of Boronic acid 3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-5-trifluoromethyl-pyridine?
Boronic acid 3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-5-trifluoromethyl-pyridine has a molecular weight of 317.89 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Boronic acid 3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-5-trifluoromethyl-pyridine is sourced from PubChem (CID 86732687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).