ethyl 2,2-difluoro-2-pyridin-2-ylacetate;ethyl 2-oxo-2-pyridin-2-ylacetate

C18H18F2N2O5 — CID 70260881

IUPACethyl 2,2-difluoro-2-pyridin-2-ylacetate;ethyl 2-oxo-2-pyridin-2-ylacetate
SMILESCCOC(=O)C(=O)c1ccccn1.CCOC(=O)C(F)(F)c1ccccn1
InChIInChI=1S/C9H9F2NO2.C9H9NO3/c1-2-14-8(13)9(10,11)7-5-3-4-6-12-7;1-2-13-9(12)8(11)7-5-3-4-6-10-7/h3-6H,2H2,1H3;3-6H,2H2,1H3
InChIKeyNSHDQOQQWPGVMU-UHFFFAOYSA-N
MW380.35 g/mol
LogP2.56
Rot. Bonds6

About ethyl 2,2-difluoro-2-pyridin-2-ylacetate;ethyl 2-oxo-2-pyridin-2-ylacetate

ethyl 2,2-difluoro-2-pyridin-2-ylacetate;ethyl 2-oxo-2-pyridin-2-ylacetate (PubChem CID 70260881) has the molecular formula C18H18F2N2O5 and a molecular weight of 380.35 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-pyridin-2-ylacetate;ethyl 2-oxo-2-pyridin-2-ylacetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-pyridin-2-ylacetate;ethyl 2-oxo-2-pyridin-2-ylacetate
PubChem CID70260881
Molecular FormulaC18H18F2N2O5
Molecular Weight380.35 g/mol
Exact Mass380.12
IUPAC Nameethyl 2,2-difluoro-2-pyridin-2-ylacetate;ethyl 2-oxo-2-pyridin-2-ylacetate
SMILESCCOC(=O)C(=O)c1ccccn1.CCOC(=O)C(F)(F)c1ccccn1
InChIInChI=1S/C9H9F2NO2.C9H9NO3/c1-2-14-8(13)9(10,11)7-5-3-4-6-12-7;1-2-13-9(12)8(11)7-5-3-4-6-10-7/h3-6H,2H2,1H3;3-6H,2H2,1H3
InChIKeyNSHDQOQQWPGVMU-UHFFFAOYSA-N
XLogP2.56
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-pyridin-2-ylacetate;ethyl 2-oxo-2-pyridin-2-ylacetate?
The IUPAC name of ethyl 2,2-difluoro-2-pyridin-2-ylacetate;ethyl 2-oxo-2-pyridin-2-ylacetate (CID 70260881) is ethyl 2,2-difluoro-2-pyridin-2-ylacetate;ethyl 2-oxo-2-pyridin-2-ylacetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-pyridin-2-ylacetate;ethyl 2-oxo-2-pyridin-2-ylacetate?
The canonical SMILES for ethyl 2,2-difluoro-2-pyridin-2-ylacetate;ethyl 2-oxo-2-pyridin-2-ylacetate is CCOC(=O)C(=O)c1ccccn1.CCOC(=O)C(F)(F)c1ccccn1.
What is the InChIKey of ethyl 2,2-difluoro-2-pyridin-2-ylacetate;ethyl 2-oxo-2-pyridin-2-ylacetate?
The InChIKey is NSHDQOQQWPGVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2.C9H9NO3/c1-2-14-8(13)9(10,11)7-5-3-4-6-12-7;1-2-13-9(12)8(11)7-5-3-4-6-10-7/h3-6H,2H2,1H3;3-6H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-pyridin-2-ylacetate;ethyl 2-oxo-2-pyridin-2-ylacetate?
ethyl 2,2-difluoro-2-pyridin-2-ylacetate;ethyl 2-oxo-2-pyridin-2-ylacetate has a molecular weight of 380.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-pyridin-2-ylacetate;ethyl 2-oxo-2-pyridin-2-ylacetate is sourced from PubChem (CID 70260881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).