ethyl 2-(6-chloro-3-pyridinyl)-2,2-difluoroacetate

C9H8ClF2NO2 — CID 102458361

IUPACethyl 2-(6-chloro-3-pyridinyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(Cl)nc1
InChIInChI=1S/C9H8ClF2NO2/c1-2-15-8(14)9(11,12)6-3-4-7(10)13-5-6/h3-5H,2H2,1H3
InChIKeyMOODARGYEGTZII-UHFFFAOYSA-N
MW235.62 g/mol
LogP2.39
Rot. Bonds3

About ethyl 2-(6-chloro-3-pyridinyl)-2,2-difluoroacetate

ethyl 2-(6-chloro-3-pyridinyl)-2,2-difluoroacetate (PubChem CID 102458361) has the molecular formula C9H8ClF2NO2 and a molecular weight of 235.62 g/mol. Its IUPAC name is ethyl 2-(6-chloro-3-pyridinyl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-3-pyridinyl)-2,2-difluoroacetate
PubChem CID102458361
Molecular FormulaC9H8ClF2NO2
Molecular Weight235.62 g/mol
Exact Mass235.02
IUPAC Nameethyl 2-(6-chloro-3-pyridinyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(Cl)nc1
InChIInChI=1S/C9H8ClF2NO2/c1-2-15-8(14)9(11,12)6-3-4-7(10)13-5-6/h3-5H,2H2,1H3
InChIKeyMOODARGYEGTZII-UHFFFAOYSA-N
XLogP2.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.62
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-3-pyridinyl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(6-chloro-3-pyridinyl)-2,2-difluoroacetate (CID 102458361) is ethyl 2-(6-chloro-3-pyridinyl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(6-chloro-3-pyridinyl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(6-chloro-3-pyridinyl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccc(Cl)nc1.
What is the InChIKey of ethyl 2-(6-chloro-3-pyridinyl)-2,2-difluoroacetate?
The InChIKey is MOODARGYEGTZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO2/c1-2-15-8(14)9(11,12)6-3-4-7(10)13-5-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-(6-chloro-3-pyridinyl)-2,2-difluoroacetate?
ethyl 2-(6-chloro-3-pyridinyl)-2,2-difluoroacetate has a molecular weight of 235.62 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-3-pyridinyl)-2,2-difluoroacetate is sourced from PubChem (CID 102458361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).