3,5-dichloro-4-[6-chloro-5-(2-fluoro-3-methylphenyl)pyridazin-3-yl]oxyaniline

C17H11Cl3FN3O — CID 155268388

IUPAC3,5-dichloro-4-[6-chloro-5-(2-fluoro-3-methylphenyl)pyridazin-3-yl]oxyaniline
SMILESCc1cccc(-c2cc(Oc3c(Cl)cc(N)cc3Cl)nnc2Cl)c1F
InChIInChI=1S/C17H11Cl3FN3O/c1-8-3-2-4-10(15(8)21)11-7-14(23-24-17(11)20)25-16-12(18)5-9(22)6-13(16)19/h2-7H,22H2,1H3
InChIKeyZKHIMDVKCQISOK-UHFFFAOYSA-N
MW398.65 g/mol
LogP5.93
Rot. Bonds3

About 3,5-dichloro-4-[6-chloro-5-(2-fluoro-3-methylphenyl)pyridazin-3-yl]oxyaniline

3,5-dichloro-4-[6-chloro-5-(2-fluoro-3-methylphenyl)pyridazin-3-yl]oxyaniline (PubChem CID 155268388) has the molecular formula C17H11Cl3FN3O and a molecular weight of 398.65 g/mol. Its IUPAC name is 3,5-dichloro-4-[6-chloro-5-(2-fluoro-3-methylphenyl)pyridazin-3-yl]oxyaniline.

Molecular Properties

Compound Name3,5-dichloro-4-[6-chloro-5-(2-fluoro-3-methylphenyl)pyridazin-3-yl]oxyaniline
PubChem CID155268388
Molecular FormulaC17H11Cl3FN3O
Molecular Weight398.65 g/mol
Exact Mass397.00
IUPAC Name3,5-dichloro-4-[6-chloro-5-(2-fluoro-3-methylphenyl)pyridazin-3-yl]oxyaniline
SMILESCc1cccc(-c2cc(Oc3c(Cl)cc(N)cc3Cl)nnc2Cl)c1F
InChIInChI=1S/C17H11Cl3FN3O/c1-8-3-2-4-10(15(8)21)11-7-14(23-24-17(11)20)25-16-12(18)5-9(22)6-13(16)19/h2-7H,22H2,1H3
InChIKeyZKHIMDVKCQISOK-UHFFFAOYSA-N
XLogP5.93
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.65
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[6-chloro-5-(2-fluoro-3-methylphenyl)pyridazin-3-yl]oxyaniline?
The IUPAC name of 3,5-dichloro-4-[6-chloro-5-(2-fluoro-3-methylphenyl)pyridazin-3-yl]oxyaniline (CID 155268388) is 3,5-dichloro-4-[6-chloro-5-(2-fluoro-3-methylphenyl)pyridazin-3-yl]oxyaniline.
What is the SMILES notation for 3,5-dichloro-4-[6-chloro-5-(2-fluoro-3-methylphenyl)pyridazin-3-yl]oxyaniline?
The canonical SMILES for 3,5-dichloro-4-[6-chloro-5-(2-fluoro-3-methylphenyl)pyridazin-3-yl]oxyaniline is Cc1cccc(-c2cc(Oc3c(Cl)cc(N)cc3Cl)nnc2Cl)c1F.
What is the InChIKey of 3,5-dichloro-4-[6-chloro-5-(2-fluoro-3-methylphenyl)pyridazin-3-yl]oxyaniline?
The InChIKey is ZKHIMDVKCQISOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3FN3O/c1-8-3-2-4-10(15(8)21)11-7-14(23-24-17(11)20)25-16-12(18)5-9(22)6-13(16)19/h2-7H,22H2,1H3.
What are the key properties of 3,5-dichloro-4-[6-chloro-5-(2-fluoro-3-methylphenyl)pyridazin-3-yl]oxyaniline?
3,5-dichloro-4-[6-chloro-5-(2-fluoro-3-methylphenyl)pyridazin-3-yl]oxyaniline has a molecular weight of 398.65 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[6-chloro-5-(2-fluoro-3-methylphenyl)pyridazin-3-yl]oxyaniline is sourced from PubChem (CID 155268388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).