tert-butyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridazine-3-carboxylate

C15H14BrClFN3O2 — CID 59519412

IUPACtert-butyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridazine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1nnc(Cl)cc1Nc1ccc(Br)cc1F
InChIInChI=1S/C15H14BrClFN3O2/c1-15(2,3)23-14(22)13-11(7-12(17)20-21-13)19-10-5-4-8(16)6-9(10)18/h4-7H,1-3H3,(H,19,20)
InChIKeyKFYWQEBTMSQWGU-UHFFFAOYSA-N
MW402.65 g/mol
LogP4.73
Rot. Bonds3

About tert-butyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridazine-3-carboxylate

tert-butyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridazine-3-carboxylate (PubChem CID 59519412) has the molecular formula C15H14BrClFN3O2 and a molecular weight of 402.65 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridazine-3-carboxylate
PubChem CID59519412
Molecular FormulaC15H14BrClFN3O2
Molecular Weight402.65 g/mol
Exact Mass400.99
IUPAC Nametert-butyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridazine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1nnc(Cl)cc1Nc1ccc(Br)cc1F
InChIInChI=1S/C15H14BrClFN3O2/c1-15(2,3)23-14(22)13-11(7-12(17)20-21-13)19-10-5-4-8(16)6-9(10)18/h4-7H,1-3H3,(H,19,20)
InChIKeyKFYWQEBTMSQWGU-UHFFFAOYSA-N
XLogP4.73
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.65
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridazine-3-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridazine-3-carboxylate (CID 59519412) is tert-butyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridazine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridazine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridazine-3-carboxylate is CC(C)(C)OC(=O)c1nnc(Cl)cc1Nc1ccc(Br)cc1F.
What is the InChIKey of tert-butyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridazine-3-carboxylate?
The InChIKey is KFYWQEBTMSQWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFN3O2/c1-15(2,3)23-14(22)13-11(7-12(17)20-21-13)19-10-5-4-8(16)6-9(10)18/h4-7H,1-3H3,(H,19,20).
What are the key properties of tert-butyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridazine-3-carboxylate?
tert-butyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridazine-3-carboxylate has a molecular weight of 402.65 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-2-fluoroanilino)-6-chloropyridazine-3-carboxylate is sourced from PubChem (CID 59519412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).