methyl 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylate

C13H8BrClF2N2O2 — CID 86601527

IUPACmethyl 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(F)c1Nc1ccc(Br)cc1F
InChIInChI=1S/C13H8BrClF2N2O2/c1-21-13(20)7-5-18-12(15)10(17)11(7)19-9-3-2-6(14)4-8(9)16/h2-5H,1H3,(H,18,19)
InChIKeyQEUFTAIZEDZTQC-UHFFFAOYSA-N
MW377.57 g/mol
LogP4.31
Rot. Bonds3

About methyl 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylate

methyl 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylate (PubChem CID 86601527) has the molecular formula C13H8BrClF2N2O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is methyl 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylate
PubChem CID86601527
Molecular FormulaC13H8BrClF2N2O2
Molecular Weight377.57 g/mol
Exact Mass375.94
IUPAC Namemethyl 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(F)c1Nc1ccc(Br)cc1F
InChIInChI=1S/C13H8BrClF2N2O2/c1-21-13(20)7-5-18-12(15)10(17)11(7)19-9-3-2-6(14)4-8(9)16/h2-5H,1H3,(H,18,19)
InChIKeyQEUFTAIZEDZTQC-UHFFFAOYSA-N
XLogP4.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 54.31
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 methyl 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylate?
The IUPAC name of methyl 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylate (CID 86601527) is methyl 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylate is COC(=O)c1cnc(Cl)c(F)c1Nc1ccc(Br)cc1F.
What is the InChIKey of methyl 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylate?
The InChIKey is QEUFTAIZEDZTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF2N2O2/c1-21-13(20)7-5-18-12(15)10(17)11(7)19-9-3-2-6(14)4-8(9)16/h2-5H,1H3,(H,18,19).
What are the key properties of methyl 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylate?
methyl 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylate has a molecular weight of 377.57 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 86601527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).