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

C13H8BrCl2FN2O2 — CID 58886655

IUPACmethyl 4-(4-bromo-2-chloroanilino)-6-chloro-5-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H8BrCl2FN2O2/c1-21-13(20)7-5-18-12(16)10(17)11(7)19-9-3-2-6(14)4-8(9)15/h2-5H,1H3,(H,18,19)
InChIKeyTUJWOVBETKYMKG-UHFFFAOYSA-N
MW394.03 g/mol
LogP4.82
Rot. Bonds3

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

methyl 4-(4-bromo-2-chloroanilino)-6-chloro-5-fluoropyridine-3-carboxylate (PubChem CID 58886655) has the molecular formula C13H8BrCl2FN2O2 and a molecular weight of 394.03 g/mol. Its IUPAC name is methyl 4-(4-bromo-2-chloroanilino)-6-chloro-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-2-chloroanilino)-6-chloro-5-fluoropyridine-3-carboxylate
PubChem CID58886655
Molecular FormulaC13H8BrCl2FN2O2
Molecular Weight394.03 g/mol
Exact Mass391.91
IUPAC Namemethyl 4-(4-bromo-2-chloroanilino)-6-chloro-5-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H8BrCl2FN2O2/c1-21-13(20)7-5-18-12(16)10(17)11(7)19-9-3-2-6(14)4-8(9)15/h2-5H,1H3,(H,18,19)
InChIKeyTUJWOVBETKYMKG-UHFFFAOYSA-N
XLogP4.82
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.03
LogP ≤ 54.82
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-chloroanilino)-6-chloro-5-fluoropyridine-3-carboxylate?
The IUPAC name of methyl 4-(4-bromo-2-chloroanilino)-6-chloro-5-fluoropyridine-3-carboxylate (CID 58886655) is methyl 4-(4-bromo-2-chloroanilino)-6-chloro-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromo-2-chloroanilino)-6-chloro-5-fluoropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromo-2-chloroanilino)-6-chloro-5-fluoropyridine-3-carboxylate is COC(=O)c1cnc(Cl)c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of methyl 4-(4-bromo-2-chloroanilino)-6-chloro-5-fluoropyridine-3-carboxylate?
The InChIKey is TUJWOVBETKYMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2FN2O2/c1-21-13(20)7-5-18-12(16)10(17)11(7)19-9-3-2-6(14)4-8(9)15/h2-5H,1H3,(H,18,19).
What are the key properties of methyl 4-(4-bromo-2-chloroanilino)-6-chloro-5-fluoropyridine-3-carboxylate?
methyl 4-(4-bromo-2-chloroanilino)-6-chloro-5-fluoropyridine-3-carboxylate has a molecular weight of 394.03 g/mol, XLogP of 4.82, 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-chloroanilino)-6-chloro-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 58886655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).