(3,4-difluoro-5-pyrrolidin-1-ylphenyl)boronic acid

C10H12BF2NO2 — CID 91759142

IUPAC(3,4-difluoro-5-pyrrolidin-1-ylphenyl)boronic acid
SMILESOB(O)c1cc(F)c(F)c(N2CCCC2)c1
InChIInChI=1S/C10H12BF2NO2/c12-8-5-7(11(15)16)6-9(10(8)13)14-3-1-2-4-14/h5-6,15-16H,1-4H2
InChIKeyDTYDZPRAFWUWJO-UHFFFAOYSA-N
MW227.02 g/mol
LogP0.24
Rot. Bonds2

About (3,4-difluoro-5-pyrrolidin-1-ylphenyl)boronic acid

(3,4-difluoro-5-pyrrolidin-1-ylphenyl)boronic acid (PubChem CID 91759142) has the molecular formula C10H12BF2NO2 and a molecular weight of 227.02 g/mol. Its IUPAC name is (3,4-difluoro-5-pyrrolidin-1-ylphenyl)boronic acid.

Molecular Properties

Compound Name(3,4-difluoro-5-pyrrolidin-1-ylphenyl)boronic acid
PubChem CID91759142
Molecular FormulaC10H12BF2NO2
Molecular Weight227.02 g/mol
Exact Mass227.09
IUPAC Name(3,4-difluoro-5-pyrrolidin-1-ylphenyl)boronic acid
SMILESOB(O)c1cc(F)c(F)c(N2CCCC2)c1
InChIInChI=1S/C10H12BF2NO2/c12-8-5-7(11(15)16)6-9(10(8)13)14-3-1-2-4-14/h5-6,15-16H,1-4H2
InChIKeyDTYDZPRAFWUWJO-UHFFFAOYSA-N
XLogP0.24
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.02
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3,4-difluoro-5-pyrrolidin-1-ylphenyl)boronic acid?
The IUPAC name of (3,4-difluoro-5-pyrrolidin-1-ylphenyl)boronic acid (CID 91759142) is (3,4-difluoro-5-pyrrolidin-1-ylphenyl)boronic acid.
What is the SMILES notation for (3,4-difluoro-5-pyrrolidin-1-ylphenyl)boronic acid?
The canonical SMILES for (3,4-difluoro-5-pyrrolidin-1-ylphenyl)boronic acid is OB(O)c1cc(F)c(F)c(N2CCCC2)c1.
What is the InChIKey of (3,4-difluoro-5-pyrrolidin-1-ylphenyl)boronic acid?
The InChIKey is DTYDZPRAFWUWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BF2NO2/c12-8-5-7(11(15)16)6-9(10(8)13)14-3-1-2-4-14/h5-6,15-16H,1-4H2.
What are the key properties of (3,4-difluoro-5-pyrrolidin-1-ylphenyl)boronic acid?
(3,4-difluoro-5-pyrrolidin-1-ylphenyl)boronic acid has a molecular weight of 227.02 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluoro-5-pyrrolidin-1-ylphenyl)boronic acid is sourced from PubChem (CID 91759142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).