ethyl 2-[ethyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate

C13H16F4N2O2 — CID 21198201

IUPACethyl 2-[ethyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(CC)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C13H16F4N2O2/c1-5-19(13(3,4)12(20)21-6-2)9-7(14)10(16)18-11(17)8(9)15/h5-6H2,1-4H3
InChIKeyXPPOWXPHZDBTTG-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.81
Rot. Bonds5

About ethyl 2-[ethyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate

ethyl 2-[ethyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate (PubChem CID 21198201) has the molecular formula C13H16F4N2O2 and a molecular weight of 308.28 g/mol. Its IUPAC name is ethyl 2-[ethyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[ethyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate
PubChem CID21198201
Molecular FormulaC13H16F4N2O2
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Nameethyl 2-[ethyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(CC)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C13H16F4N2O2/c1-5-19(13(3,4)12(20)21-6-2)9-7(14)10(16)18-11(17)8(9)15/h5-6H2,1-4H3
InChIKeyXPPOWXPHZDBTTG-UHFFFAOYSA-N
XLogP2.81
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.81
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 ethyl 2-[ethyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[ethyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate (CID 21198201) is ethyl 2-[ethyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[ethyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[ethyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate is CCOC(=O)C(C)(C)N(CC)c1c(F)c(F)nc(F)c1F.
What is the InChIKey of ethyl 2-[ethyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate?
The InChIKey is XPPOWXPHZDBTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2O2/c1-5-19(13(3,4)12(20)21-6-2)9-7(14)10(16)18-11(17)8(9)15/h5-6H2,1-4H3.
What are the key properties of ethyl 2-[ethyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate?
ethyl 2-[ethyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate has a molecular weight of 308.28 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate is sourced from PubChem (CID 21198201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).