3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine

C12H15BF3NO2 — CID 56924434

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2cccnc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C12H15BF3NO2/c1-10(2)11(3,4)19-13(18-10)8-6-5-7-17-9(8)12(14,15)16/h5-7H,1-4H3
InChIKeyBEDDMOXMVCQKNJ-UHFFFAOYSA-N
MW273.06 g/mol
LogP2.40
Rot. Bonds1

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine (PubChem CID 56924434) has the molecular formula C12H15BF3NO2 and a molecular weight of 273.06 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
PubChem CID56924434
Molecular FormulaC12H15BF3NO2
Molecular Weight273.06 g/mol
Exact Mass273.11
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2cccnc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C12H15BF3NO2/c1-10(2)11(3,4)19-13(18-10)8-6-5-7-17-9(8)12(14,15)16/h5-7H,1-4H3
InChIKeyBEDDMOXMVCQKNJ-UHFFFAOYSA-N
XLogP2.40
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.06
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine (CID 56924434) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine is CC1(C)OB(c2cccnc2C(F)(F)F)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
The InChIKey is BEDDMOXMVCQKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BF3NO2/c1-10(2)11(3,4)19-13(18-10)8-6-5-7-17-9(8)12(14,15)16/h5-7H,1-4H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine has a molecular weight of 273.06 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 56924434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).