3,5-dichloro-4-[6-chloro-5-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;ethane

C16H16Cl3F2N3O — CID 153374553

IUPAC3,5-dichloro-4-[6-chloro-5-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;ethane
SMILESCC.Nc1cc(Cl)c(Oc2cc(C3CC(F)(F)C3)c(Cl)nn2)c(Cl)c1
InChIInChI=1S/C14H10Cl3F2N3O.C2H6/c15-9-1-7(20)2-10(16)12(9)23-11-3-8(13(17)22-21-11)6-4-14(18,19)5-6;1-2/h1-3,6H,4-5,20H2;1-2H3
InChIKeyWUVXYILZBNDJIS-UHFFFAOYSA-N
MW410.68 g/mol
LogP6.35
Rot. Bonds3

About 3,5-dichloro-4-[6-chloro-5-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;ethane

3,5-dichloro-4-[6-chloro-5-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;ethane (PubChem CID 153374553) has the molecular formula C16H16Cl3F2N3O and a molecular weight of 410.68 g/mol. Its IUPAC name is 3,5-dichloro-4-[6-chloro-5-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;ethane.

Molecular Properties

Compound Name3,5-dichloro-4-[6-chloro-5-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;ethane
PubChem CID153374553
Molecular FormulaC16H16Cl3F2N3O
Molecular Weight410.68 g/mol
Exact Mass409.03
IUPAC Name3,5-dichloro-4-[6-chloro-5-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;ethane
SMILESCC.Nc1cc(Cl)c(Oc2cc(C3CC(F)(F)C3)c(Cl)nn2)c(Cl)c1
InChIInChI=1S/C14H10Cl3F2N3O.C2H6/c15-9-1-7(20)2-10(16)12(9)23-11-3-8(13(17)22-21-11)6-4-14(18,19)5-6;1-2/h1-3,6H,4-5,20H2;1-2H3
InChIKeyWUVXYILZBNDJIS-UHFFFAOYSA-N
XLogP6.35
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.68
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,5-dichloro-4-[6-chloro-5-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[6-chloro-5-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;ethane?
The IUPAC name of 3,5-dichloro-4-[6-chloro-5-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;ethane (CID 153374553) is 3,5-dichloro-4-[6-chloro-5-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;ethane.
What is the SMILES notation for 3,5-dichloro-4-[6-chloro-5-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;ethane?
The canonical SMILES for 3,5-dichloro-4-[6-chloro-5-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;ethane is CC.Nc1cc(Cl)c(Oc2cc(C3CC(F)(F)C3)c(Cl)nn2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[6-chloro-5-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;ethane?
The InChIKey is WUVXYILZBNDJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3F2N3O.C2H6/c15-9-1-7(20)2-10(16)12(9)23-11-3-8(13(17)22-21-11)6-4-14(18,19)5-6;1-2/h1-3,6H,4-5,20H2;1-2H3.
What are the key properties of 3,5-dichloro-4-[6-chloro-5-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;ethane?
3,5-dichloro-4-[6-chloro-5-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;ethane has a molecular weight of 410.68 g/mol, XLogP of 6.35, 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-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;ethane is sourced from PubChem (CID 153374553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).