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

C12H16BF2NO2 — CID 59534974

IUPAC3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cncc(C(F)F)c2)OC1(C)C
InChIInChI=1S/C12H16BF2NO2/c1-11(2)12(3,4)18-13(17-11)9-5-8(10(14)15)6-16-7-9/h5-7,10H,1-4H3
InChIKeyRDERAJSLRZKDAV-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.32
Rot. Bonds2

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

3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 59534974) has the molecular formula C12H16BF2NO2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID59534974
Molecular FormulaC12H16BF2NO2
Molecular Weight255.07 g/mol
Exact Mass255.12
IUPAC Name3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cncc(C(F)F)c2)OC1(C)C
InChIInChI=1S/C12H16BF2NO2/c1-11(2)12(3,4)18-13(17-11)9-5-8(10(14)15)6-16-7-9/h5-7,10H,1-4H3
InChIKeyRDERAJSLRZKDAV-UHFFFAOYSA-N
XLogP2.32
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.32
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-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 59534974) is 3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2cncc(C(F)F)c2)OC1(C)C.
What is the InChIKey of 3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is RDERAJSLRZKDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF2NO2/c1-11(2)12(3,4)18-13(17-11)9-5-8(10(14)15)6-16-7-9/h5-7,10H,1-4H3.
What are the key properties of 3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 255.07 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 59534974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).