ethyl 1-benzyl-5,5-difluoro-2,6-dihydropyridine-3-carboxylate

C15H17F2NO2 — CID 72698361

IUPACethyl 1-benzyl-5,5-difluoro-2,6-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=CC(F)(F)CN(Cc2ccccc2)C1
InChIInChI=1S/C15H17F2NO2/c1-2-20-14(19)13-8-15(16,17)11-18(10-13)9-12-6-4-3-5-7-12/h3-8H,2,9-11H2,1H3
InChIKeyVTZOCJWETIAZFF-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.63
Rot. Bonds4

About ethyl 1-benzyl-5,5-difluoro-2,6-dihydropyridine-3-carboxylate

ethyl 1-benzyl-5,5-difluoro-2,6-dihydropyridine-3-carboxylate (PubChem CID 72698361) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is ethyl 1-benzyl-5,5-difluoro-2,6-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5,5-difluoro-2,6-dihydropyridine-3-carboxylate
PubChem CID72698361
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Nameethyl 1-benzyl-5,5-difluoro-2,6-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=CC(F)(F)CN(Cc2ccccc2)C1
InChIInChI=1S/C15H17F2NO2/c1-2-20-14(19)13-8-15(16,17)11-18(10-13)9-12-6-4-3-5-7-12/h3-8H,2,9-11H2,1H3
InChIKeyVTZOCJWETIAZFF-UHFFFAOYSA-N
XLogP2.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5,5-difluoro-2,6-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5,5-difluoro-2,6-dihydropyridine-3-carboxylate (CID 72698361) is ethyl 1-benzyl-5,5-difluoro-2,6-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5,5-difluoro-2,6-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5,5-difluoro-2,6-dihydropyridine-3-carboxylate is CCOC(=O)C1=CC(F)(F)CN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-5,5-difluoro-2,6-dihydropyridine-3-carboxylate?
The InChIKey is VTZOCJWETIAZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2/c1-2-20-14(19)13-8-15(16,17)11-18(10-13)9-12-6-4-3-5-7-12/h3-8H,2,9-11H2,1H3.
What are the key properties of ethyl 1-benzyl-5,5-difluoro-2,6-dihydropyridine-3-carboxylate?
ethyl 1-benzyl-5,5-difluoro-2,6-dihydropyridine-3-carboxylate has a molecular weight of 281.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5,5-difluoro-2,6-dihydropyridine-3-carboxylate is sourced from PubChem (CID 72698361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).