2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]pyrazine

C15H16BFN2O2 — CID 22473577

IUPAC2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]pyrazine
SMILESCC1(C)COB(c2ccc(F)c(-c3cnccn3)c2)OC1
InChIInChI=1S/C15H16BFN2O2/c1-15(2)9-20-16(21-10-15)11-3-4-13(17)12(7-11)14-8-18-5-6-19-14/h3-8H,9-10H2,1-2H3
InChIKeyBBYXZYIUMNODLO-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.05
Rot. Bonds2

About 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]pyrazine

2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]pyrazine (PubChem CID 22473577) has the molecular formula C15H16BFN2O2 and a molecular weight of 286.12 g/mol. Its IUPAC name is 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]pyrazine.

Molecular Properties

Compound Name2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]pyrazine
PubChem CID22473577
Molecular FormulaC15H16BFN2O2
Molecular Weight286.12 g/mol
Exact Mass286.13
IUPAC Name2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]pyrazine
SMILESCC1(C)COB(c2ccc(F)c(-c3cnccn3)c2)OC1
InChIInChI=1S/C15H16BFN2O2/c1-15(2)9-20-16(21-10-15)11-3-4-13(17)12(7-11)14-8-18-5-6-19-14/h3-8H,9-10H2,1-2H3
InChIKeyBBYXZYIUMNODLO-UHFFFAOYSA-N
XLogP2.05
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.05
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-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]pyrazine?
The IUPAC name of 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]pyrazine (CID 22473577) is 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]pyrazine.
What is the SMILES notation for 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]pyrazine?
The canonical SMILES for 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]pyrazine is CC1(C)COB(c2ccc(F)c(-c3cnccn3)c2)OC1.
What is the InChIKey of 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]pyrazine?
The InChIKey is BBYXZYIUMNODLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BFN2O2/c1-15(2)9-20-16(21-10-15)11-3-4-13(17)12(7-11)14-8-18-5-6-19-14/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]pyrazine?
2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]pyrazine has a molecular weight of 286.12 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]pyrazine is sourced from PubChem (CID 22473577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).