[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]boronic acid

C8H10BF2N3O2 — CID 75201247

IUPAC[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(N2CCC(F)(F)C2)nc1
InChIInChI=1S/C8H10BF2N3O2/c10-8(11)1-2-14(5-8)7-12-3-6(4-13-7)9(15)16/h3-4,15-16H,1-2,5H2
InChIKeyVKDLABGYQDTNDC-UHFFFAOYSA-N
MW229.00 g/mol
LogP-1.00
Rot. Bonds2

About [2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]boronic acid

[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]boronic acid (PubChem CID 75201247) has the molecular formula C8H10BF2N3O2 and a molecular weight of 229.00 g/mol. Its IUPAC name is [2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]boronic acid
PubChem CID75201247
Molecular FormulaC8H10BF2N3O2
Molecular Weight229.00 g/mol
Exact Mass229.08
IUPAC Name[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(N2CCC(F)(F)C2)nc1
InChIInChI=1S/C8H10BF2N3O2/c10-8(11)1-2-14(5-8)7-12-3-6(4-13-7)9(15)16/h3-4,15-16H,1-2,5H2
InChIKeyVKDLABGYQDTNDC-UHFFFAOYSA-N
XLogP-1.00
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.00
LogP ≤ 5-1.00
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-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]boronic acid (CID 75201247) is [2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]boronic acid is OB(O)c1cnc(N2CCC(F)(F)C2)nc1.
What is the InChIKey of [2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]boronic acid?
The InChIKey is VKDLABGYQDTNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BF2N3O2/c10-8(11)1-2-14(5-8)7-12-3-6(4-13-7)9(15)16/h3-4,15-16H,1-2,5H2.
What are the key properties of [2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]boronic acid?
[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]boronic acid has a molecular weight of 229.00 g/mol, XLogP of -1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 75201247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).