benzyl 2,6-difluoropyridine-3-carboxylate

C13H9F2NO2 — CID 20501992

IUPACbenzyl 2,6-difluoropyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc(F)nc1F
InChIInChI=1S/C13H9F2NO2/c14-11-7-6-10(12(15)16-11)13(17)18-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyCFCOWXZUZMGIGX-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.72
Rot. Bonds3

About benzyl 2,6-difluoropyridine-3-carboxylate

benzyl 2,6-difluoropyridine-3-carboxylate (PubChem CID 20501992) has the molecular formula C13H9F2NO2 and a molecular weight of 249.22 g/mol. Its IUPAC name is benzyl 2,6-difluoropyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2,6-difluoropyridine-3-carboxylate
PubChem CID20501992
Molecular FormulaC13H9F2NO2
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Namebenzyl 2,6-difluoropyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc(F)nc1F
InChIInChI=1S/C13H9F2NO2/c14-11-7-6-10(12(15)16-11)13(17)18-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyCFCOWXZUZMGIGX-UHFFFAOYSA-N
XLogP2.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

benzyl 2,3-difluorobenzoate
CID 62867579
benzyl 2-fluoro-3-hydroxybenzoate
CID 561298
benzyl 2-fluoro-1H-pyrrole-3-carboxylate
CID 132545837
benzyl 2,4-dibenzylbenzoate
CID 22352888
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
benzyl benzoate
CID 2345
5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
benzyl 2-(dimethylamino)benzoate
CID 58143131
benzyl pyrene-1-carboxylate
CID 71374749
copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431

Frequently Asked Questions

What is the IUPAC name of benzyl 2,6-difluoropyridine-3-carboxylate?
The IUPAC name of benzyl 2,6-difluoropyridine-3-carboxylate (CID 20501992) is benzyl 2,6-difluoropyridine-3-carboxylate.
What is the SMILES notation for benzyl 2,6-difluoropyridine-3-carboxylate?
The canonical SMILES for benzyl 2,6-difluoropyridine-3-carboxylate is O=C(OCc1ccccc1)c1ccc(F)nc1F.
What is the InChIKey of benzyl 2,6-difluoropyridine-3-carboxylate?
The InChIKey is CFCOWXZUZMGIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2/c14-11-7-6-10(12(15)16-11)13(17)18-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of benzyl 2,6-difluoropyridine-3-carboxylate?
benzyl 2,6-difluoropyridine-3-carboxylate has a molecular weight of 249.22 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,6-difluoropyridine-3-carboxylate is sourced from PubChem (CID 20501992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).