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

C17H18BF2NO3 — CID 57416509

IUPAC2-(2,4-difluorophenoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(Oc3ccc(F)cc3F)nc2)OC1(C)C
InChIInChI=1S/C17H18BF2NO3/c1-16(2)17(3,4)24-18(23-16)11-5-8-15(21-10-11)22-14-7-6-12(19)9-13(14)20/h5-10H,1-4H3
InChIKeyXZPOHTCLAPXBLV-UHFFFAOYSA-N
MW333.14 g/mol
LogP3.45
Rot. Bonds3

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

2-(2,4-difluorophenoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 57416509) has the molecular formula C17H18BF2NO3 and a molecular weight of 333.14 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID57416509
Molecular FormulaC17H18BF2NO3
Molecular Weight333.14 g/mol
Exact Mass333.13
IUPAC Name2-(2,4-difluorophenoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(Oc3ccc(F)cc3F)nc2)OC1(C)C
InChIInChI=1S/C17H18BF2NO3/c1-16(2)17(3,4)24-18(23-16)11-5-8-15(21-10-11)22-14-7-6-12(19)9-13(14)20/h5-10H,1-4H3
InChIKeyXZPOHTCLAPXBLV-UHFFFAOYSA-N
XLogP3.45
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 53.45
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 2-(2,4-difluorophenoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-(2,4-difluorophenoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 57416509) is 2-(2,4-difluorophenoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-(2,4-difluorophenoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccc(Oc3ccc(F)cc3F)nc2)OC1(C)C.
What is the InChIKey of 2-(2,4-difluorophenoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is XZPOHTCLAPXBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BF2NO3/c1-16(2)17(3,4)24-18(23-16)11-5-8-15(21-10-11)22-14-7-6-12(19)9-13(14)20/h5-10H,1-4H3.
What are the key properties of 2-(2,4-difluorophenoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-(2,4-difluorophenoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 333.14 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 57416509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).