(2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate

C13H15F2NO3 — CID 105391857

IUPAC(2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate
SMILESCC1CC(OC(=O)c2ccnc(F)c2F)CC(C)O1
InChIInChI=1S/C13H15F2NO3/c1-7-5-9(6-8(2)18-7)19-13(17)10-3-4-16-12(15)11(10)14/h3-4,7-9H,5-6H2,1-2H3
InChIKeyWEUCOPQYHAFEKC-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.47
Rot. Bonds2

About (2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate

(2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate (PubChem CID 105391857) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is (2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate.

Molecular Properties

Compound Name(2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate
PubChem CID105391857
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name(2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate
SMILESCC1CC(OC(=O)c2ccnc(F)c2F)CC(C)O1
InChIInChI=1S/C13H15F2NO3/c1-7-5-9(6-8(2)18-7)19-13(17)10-3-4-16-12(15)11(10)14/h3-4,7-9H,5-6H2,1-2H3
InChIKeyWEUCOPQYHAFEKC-UHFFFAOYSA-N
XLogP2.47
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate?
The IUPAC name of (2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate (CID 105391857) is (2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate.
What is the SMILES notation for (2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate?
The canonical SMILES for (2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate is CC1CC(OC(=O)c2ccnc(F)c2F)CC(C)O1.
What is the InChIKey of (2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate?
The InChIKey is WEUCOPQYHAFEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-7-5-9(6-8(2)18-7)19-13(17)10-3-4-16-12(15)11(10)14/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of (2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate?
(2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate has a molecular weight of 271.26 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate is sourced from PubChem (CID 105391857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).