5-difluoroboranylpyridine-3-carbaldehyde

C6H4BF2NO — CID 57416946

IUPAC5-difluoroboranylpyridine-3-carbaldehyde
SMILESO=Cc1cncc(B(F)F)c1
InChIInChI=1S/C6H4BF2NO/c8-7(9)6-1-5(4-11)2-10-3-6/h1-4H
InChIKeySXMPOXVFVRIBNT-UHFFFAOYSA-N
MW154.91 g/mol
LogP0.53
Rot. Bonds2

About 5-difluoroboranylpyridine-3-carbaldehyde

5-difluoroboranylpyridine-3-carbaldehyde (PubChem CID 57416946) has the molecular formula C6H4BF2NO and a molecular weight of 154.91 g/mol. Its IUPAC name is 5-difluoroboranylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-difluoroboranylpyridine-3-carbaldehyde
PubChem CID57416946
Molecular FormulaC6H4BF2NO
Molecular Weight154.91 g/mol
Exact Mass155.04
IUPAC Name5-difluoroboranylpyridine-3-carbaldehyde
SMILESO=Cc1cncc(B(F)F)c1
InChIInChI=1S/C6H4BF2NO/c8-7(9)6-1-5(4-11)2-10-3-6/h1-4H
InChIKeySXMPOXVFVRIBNT-UHFFFAOYSA-N
XLogP0.53
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.91
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-difluoroboranylpyridine-3-carbaldehyde?
The IUPAC name of 5-difluoroboranylpyridine-3-carbaldehyde (CID 57416946) is 5-difluoroboranylpyridine-3-carbaldehyde.
What is the SMILES notation for 5-difluoroboranylpyridine-3-carbaldehyde?
The canonical SMILES for 5-difluoroboranylpyridine-3-carbaldehyde is O=Cc1cncc(B(F)F)c1.
What is the InChIKey of 5-difluoroboranylpyridine-3-carbaldehyde?
The InChIKey is SXMPOXVFVRIBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BF2NO/c8-7(9)6-1-5(4-11)2-10-3-6/h1-4H.
What are the key properties of 5-difluoroboranylpyridine-3-carbaldehyde?
5-difluoroboranylpyridine-3-carbaldehyde has a molecular weight of 154.91 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-difluoroboranylpyridine-3-carbaldehyde is sourced from PubChem (CID 57416946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).