ethyl 5-[(5-chloro-2-pyridinyl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate

C12H9ClF6N2O3 — CID 56690342

IUPACethyl 5-[(5-chloro-2-pyridinyl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C12H9ClF6N2O3/c1-2-24-9(23)11(16,17)12(18,19)10(14,15)8(22)21-7-4-3-6(13)5-20-7/h3-5H,2H2,1H3,(H,20,21,22)
InChIKeyKOCQUXJSJPHCJG-UHFFFAOYSA-N
MW378.66 g/mol
LogP3.14
Rot. Bonds6

About ethyl 5-[(5-chloro-2-pyridinyl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate

ethyl 5-[(5-chloro-2-pyridinyl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate (PubChem CID 56690342) has the molecular formula C12H9ClF6N2O3 and a molecular weight of 378.66 g/mol. Its IUPAC name is ethyl 5-[(5-chloro-2-pyridinyl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[(5-chloro-2-pyridinyl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
PubChem CID56690342
Molecular FormulaC12H9ClF6N2O3
Molecular Weight378.66 g/mol
Exact Mass378.02
IUPAC Nameethyl 5-[(5-chloro-2-pyridinyl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C12H9ClF6N2O3/c1-2-24-9(23)11(16,17)12(18,19)10(14,15)8(22)21-7-4-3-6(13)5-20-7/h3-5H,2H2,1H3,(H,20,21,22)
InChIKeyKOCQUXJSJPHCJG-UHFFFAOYSA-N
XLogP3.14
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.66
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-[(5-chloro-2-pyridinyl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-chloro-2-pyridinyl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?
The IUPAC name of ethyl 5-[(5-chloro-2-pyridinyl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate (CID 56690342) is ethyl 5-[(5-chloro-2-pyridinyl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[(5-chloro-2-pyridinyl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?
The canonical SMILES for ethyl 5-[(5-chloro-2-pyridinyl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate is CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of ethyl 5-[(5-chloro-2-pyridinyl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?
The InChIKey is KOCQUXJSJPHCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF6N2O3/c1-2-24-9(23)11(16,17)12(18,19)10(14,15)8(22)21-7-4-3-6(13)5-20-7/h3-5H,2H2,1H3,(H,20,21,22).
What are the key properties of ethyl 5-[(5-chloro-2-pyridinyl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?
ethyl 5-[(5-chloro-2-pyridinyl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate has a molecular weight of 378.66 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-chloro-2-pyridinyl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate is sourced from PubChem (CID 56690342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).