ethyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridine-3-carboxylate

C14H11BrClFN2O2 — CID 23630707

IUPACethyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1Nc1ccc(Br)cc1F
InChIInChI=1S/C14H11BrClFN2O2/c1-2-21-14(20)9-7-18-13(16)6-12(9)19-11-4-3-8(15)5-10(11)17/h3-7H,2H2,1H3,(H,18,19)
InChIKeyGHDVBTSCLQQZHT-UHFFFAOYSA-N
MW373.61 g/mol
LogP4.56
Rot. Bonds4

About ethyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridine-3-carboxylate

ethyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridine-3-carboxylate (PubChem CID 23630707) has the molecular formula C14H11BrClFN2O2 and a molecular weight of 373.61 g/mol. Its IUPAC name is ethyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridine-3-carboxylate
PubChem CID23630707
Molecular FormulaC14H11BrClFN2O2
Molecular Weight373.61 g/mol
Exact Mass371.97
IUPAC Nameethyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1Nc1ccc(Br)cc1F
InChIInChI=1S/C14H11BrClFN2O2/c1-2-21-14(20)9-7-18-13(16)6-12(9)19-11-4-3-8(15)5-10(11)17/h3-7H,2H2,1H3,(H,18,19)
InChIKeyGHDVBTSCLQQZHT-UHFFFAOYSA-N
XLogP4.56
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.61
LogP ≤ 54.56
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 4-(4-bromo-2-fluoroanilino)-6-chloropyridine-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridine-3-carboxylate (CID 23630707) is ethyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1Nc1ccc(Br)cc1F.
What is the InChIKey of ethyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridine-3-carboxylate?
The InChIKey is GHDVBTSCLQQZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFN2O2/c1-2-21-14(20)9-7-18-13(16)6-12(9)19-11-4-3-8(15)5-10(11)17/h3-7H,2H2,1H3,(H,18,19).
What are the key properties of ethyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridine-3-carboxylate?
ethyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridine-3-carboxylate has a molecular weight of 373.61 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridine-3-carboxylate is sourced from PubChem (CID 23630707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).