ethyl 2,5,6-trichloro-4-(3-fluoroanilino)pyridine-3-carboxylate

C14H10Cl3FN2O2 — CID 1259187

IUPACethyl 2,5,6-trichloro-4-(3-fluoroanilino)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc(Cl)c(Cl)c1Nc1cccc(F)c1
InChIInChI=1S/C14H10Cl3FN2O2/c1-2-22-14(21)9-11(10(15)13(17)20-12(9)16)19-8-5-3-4-7(18)6-8/h3-6H,2H2,1H3,(H,19,20)
InChIKeyYFPPBUZUHYHQJN-UHFFFAOYSA-N
MW363.60 g/mol
LogP5.10
Rot. Bonds4

About ethyl 2,5,6-trichloro-4-(3-fluoroanilino)pyridine-3-carboxylate

ethyl 2,5,6-trichloro-4-(3-fluoroanilino)pyridine-3-carboxylate (PubChem CID 1259187) has the molecular formula C14H10Cl3FN2O2 and a molecular weight of 363.60 g/mol. Its IUPAC name is ethyl 2,5,6-trichloro-4-(3-fluoroanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5,6-trichloro-4-(3-fluoroanilino)pyridine-3-carboxylate
PubChem CID1259187
Molecular FormulaC14H10Cl3FN2O2
Molecular Weight363.60 g/mol
Exact Mass361.98
IUPAC Nameethyl 2,5,6-trichloro-4-(3-fluoroanilino)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc(Cl)c(Cl)c1Nc1cccc(F)c1
InChIInChI=1S/C14H10Cl3FN2O2/c1-2-22-14(21)9-11(10(15)13(17)20-12(9)16)19-8-5-3-4-7(18)6-8/h3-6H,2H2,1H3,(H,19,20)
InChIKeyYFPPBUZUHYHQJN-UHFFFAOYSA-N
XLogP5.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.60
LogP ≤ 55.10
H-Bond Donors ≤ 51
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 2,5,6-trichloro-4-(3-fluoroanilino)pyridine-3-carboxylate?
The IUPAC name of ethyl 2,5,6-trichloro-4-(3-fluoroanilino)pyridine-3-carboxylate (CID 1259187) is ethyl 2,5,6-trichloro-4-(3-fluoroanilino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,5,6-trichloro-4-(3-fluoroanilino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2,5,6-trichloro-4-(3-fluoroanilino)pyridine-3-carboxylate is CCOC(=O)c1c(Cl)nc(Cl)c(Cl)c1Nc1cccc(F)c1.
What is the InChIKey of ethyl 2,5,6-trichloro-4-(3-fluoroanilino)pyridine-3-carboxylate?
The InChIKey is YFPPBUZUHYHQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3FN2O2/c1-2-22-14(21)9-11(10(15)13(17)20-12(9)16)19-8-5-3-4-7(18)6-8/h3-6H,2H2,1H3,(H,19,20).
What are the key properties of ethyl 2,5,6-trichloro-4-(3-fluoroanilino)pyridine-3-carboxylate?
ethyl 2,5,6-trichloro-4-(3-fluoroanilino)pyridine-3-carboxylate has a molecular weight of 363.60 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5,6-trichloro-4-(3-fluoroanilino)pyridine-3-carboxylate is sourced from PubChem (CID 1259187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).