3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine

C10H14BFN2O2 — CID 175489712

IUPAC3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
SMILESCC1(C)OB(c2cnnc(F)c2)OC1(C)C
InChIInChI=1S/C10H14BFN2O2/c1-9(2)10(3,4)16-11(15-9)7-5-8(12)14-13-6-7/h5-6H,1-4H3
InChIKeyLWUDYCRKPRPYNW-UHFFFAOYSA-N
MW224.04 g/mol
LogP0.91
Rot. Bonds1

About 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine

3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine (PubChem CID 175489712) has the molecular formula C10H14BFN2O2 and a molecular weight of 224.04 g/mol. Its IUPAC name is 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine.

Molecular Properties

Compound Name3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
PubChem CID175489712
Molecular FormulaC10H14BFN2O2
Molecular Weight224.04 g/mol
Exact Mass224.11
IUPAC Name3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
SMILESCC1(C)OB(c2cnnc(F)c2)OC1(C)C
InChIInChI=1S/C10H14BFN2O2/c1-9(2)10(3,4)16-11(15-9)7-5-8(12)14-13-6-7/h5-6H,1-4H3
InChIKeyLWUDYCRKPRPYNW-UHFFFAOYSA-N
XLogP0.91
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.04
LogP ≤ 50.91
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 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine?
The IUPAC name of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine (CID 175489712) is 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine.
What is the SMILES notation for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine?
The canonical SMILES for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine is CC1(C)OB(c2cnnc(F)c2)OC1(C)C.
What is the InChIKey of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine?
The InChIKey is LWUDYCRKPRPYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BFN2O2/c1-9(2)10(3,4)16-11(15-9)7-5-8(12)14-13-6-7/h5-6H,1-4H3.
What are the key properties of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine?
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine has a molecular weight of 224.04 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine is sourced from PubChem (CID 175489712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).