6-(difluoromethoxy)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C13H18BF2NO3 — CID 155970411

IUPAC6-(difluoromethoxy)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1nc(OC(F)F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H18BF2NO3/c1-8-9(6-7-10(17-8)18-11(15)16)14-19-12(2,3)13(4,5)20-14/h6-7,11H,1-5H3
InChIKeyAZUBMWMRHZDVOJ-UHFFFAOYSA-N
MW285.10 g/mol
LogP2.29
Rot. Bonds3

About 6-(difluoromethoxy)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

6-(difluoromethoxy)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 155970411) has the molecular formula C13H18BF2NO3 and a molecular weight of 285.10 g/mol. Its IUPAC name is 6-(difluoromethoxy)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name6-(difluoromethoxy)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID155970411
Molecular FormulaC13H18BF2NO3
Molecular Weight285.10 g/mol
Exact Mass285.13
IUPAC Name6-(difluoromethoxy)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1nc(OC(F)F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H18BF2NO3/c1-8-9(6-7-10(17-8)18-11(15)16)14-19-12(2,3)13(4,5)20-14/h6-7,11H,1-5H3
InChIKeyAZUBMWMRHZDVOJ-UHFFFAOYSA-N
XLogP2.29
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.10
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-(difluoromethoxy)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 6-(difluoromethoxy)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 155970411) is 6-(difluoromethoxy)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 6-(difluoromethoxy)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 6-(difluoromethoxy)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cc1nc(OC(F)F)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 6-(difluoromethoxy)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is AZUBMWMRHZDVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BF2NO3/c1-8-9(6-7-10(17-8)18-11(15)16)14-19-12(2,3)13(4,5)20-14/h6-7,11H,1-5H3.
What are the key properties of 6-(difluoromethoxy)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
6-(difluoromethoxy)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 285.10 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 155970411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).