[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid

C9H10BF2N3O2 — CID 123221128

IUPAC[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(N2CC3C(C2)C3(F)F)nc1
InChIInChI=1S/C9H10BF2N3O2/c11-9(12)6-3-15(4-7(6)9)8-13-1-5(2-14-8)10(16)17/h1-2,6-7,16-17H,3-4H2
InChIKeyXNVRYPMFRDRFGL-UHFFFAOYSA-N
MW241.01 g/mol
LogP-1.14
Rot. Bonds2

About [2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid

[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid (PubChem CID 123221128) has the molecular formula C9H10BF2N3O2 and a molecular weight of 241.01 g/mol. Its IUPAC name is [2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid
PubChem CID123221128
Molecular FormulaC9H10BF2N3O2
Molecular Weight241.01 g/mol
Exact Mass241.08
IUPAC Name[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(N2CC3C(C2)C3(F)F)nc1
InChIInChI=1S/C9H10BF2N3O2/c11-9(12)6-3-15(4-7(6)9)8-13-1-5(2-14-8)10(16)17/h1-2,6-7,16-17H,3-4H2
InChIKeyXNVRYPMFRDRFGL-UHFFFAOYSA-N
XLogP-1.14
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.01
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid (CID 123221128) is [2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid is OB(O)c1cnc(N2CC3C(C2)C3(F)F)nc1.
What is the InChIKey of [2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid?
The InChIKey is XNVRYPMFRDRFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BF2N3O2/c11-9(12)6-3-15(4-7(6)9)8-13-1-5(2-14-8)10(16)17/h1-2,6-7,16-17H,3-4H2.
What are the key properties of [2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid?
[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid has a molecular weight of 241.01 g/mol, XLogP of -1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 123221128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).