[1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid

C6H8BF2NO2 — CID 67452407

IUPAC[1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid
SMILESOB(O)c1ccn(CC(F)F)c1
InChIInChI=1S/C6H8BF2NO2/c8-6(9)4-10-2-1-5(3-10)7(11)12/h1-3,6,11-12H,4H2
InChIKeyOMIKIUNLWZYUAS-UHFFFAOYSA-N
MW174.94 g/mol
LogP-0.57
Rot. Bonds3

About [1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid

[1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid (PubChem CID 67452407) has the molecular formula C6H8BF2NO2 and a molecular weight of 174.94 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid
PubChem CID67452407
Molecular FormulaC6H8BF2NO2
Molecular Weight174.94 g/mol
Exact Mass175.06
IUPAC Name[1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid
SMILESOB(O)c1ccn(CC(F)F)c1
InChIInChI=1S/C6H8BF2NO2/c8-6(9)4-10-2-1-5(3-10)7(11)12/h1-3,6,11-12H,4H2
InChIKeyOMIKIUNLWZYUAS-UHFFFAOYSA-N
XLogP-0.57
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.94
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid?
The IUPAC name of [1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid (CID 67452407) is [1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid.
What is the SMILES notation for [1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid?
The canonical SMILES for [1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid is OB(O)c1ccn(CC(F)F)c1.
What is the InChIKey of [1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid?
The InChIKey is OMIKIUNLWZYUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BF2NO2/c8-6(9)4-10-2-1-5(3-10)7(11)12/h1-3,6,11-12H,4H2.
What are the key properties of [1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid?
[1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid has a molecular weight of 174.94 g/mol, XLogP of -0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid is sourced from PubChem (CID 67452407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).