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

C14H10Cl3F2N3O — CID 153374447

IUPAC3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline
SMILESNc1cc(Cl)c(Oc2nnc(Cl)cc2C2CC(F)(F)C2)c(Cl)c1
InChIInChI=1S/C14H10Cl3F2N3O/c15-9-1-7(20)2-10(16)12(9)23-13-8(3-11(17)21-22-13)6-4-14(18,19)5-6/h1-3,6H,4-5,20H2
InChIKeyNVCIULGCGVCELU-UHFFFAOYSA-N
MW380.61 g/mol
LogP5.32
Rot. Bonds3

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

3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline (PubChem CID 153374447) has the molecular formula C14H10Cl3F2N3O and a molecular weight of 380.61 g/mol. Its IUPAC name is 3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline.

Molecular Properties

Compound Name3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline
PubChem CID153374447
Molecular FormulaC14H10Cl3F2N3O
Molecular Weight380.61 g/mol
Exact Mass378.99
IUPAC Name3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline
SMILESNc1cc(Cl)c(Oc2nnc(Cl)cc2C2CC(F)(F)C2)c(Cl)c1
InChIInChI=1S/C14H10Cl3F2N3O/c15-9-1-7(20)2-10(16)12(9)23-13-8(3-11(17)21-22-13)6-4-14(18,19)5-6/h1-3,6H,4-5,20H2
InChIKeyNVCIULGCGVCELU-UHFFFAOYSA-N
XLogP5.32
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.61
LogP ≤ 55.32
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-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline?
The IUPAC name of 3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline (CID 153374447) is 3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline.
What is the SMILES notation for 3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline?
The canonical SMILES for 3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline is Nc1cc(Cl)c(Oc2nnc(Cl)cc2C2CC(F)(F)C2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline?
The InChIKey is NVCIULGCGVCELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3F2N3O/c15-9-1-7(20)2-10(16)12(9)23-13-8(3-11(17)21-22-13)6-4-14(18,19)5-6/h1-3,6H,4-5,20H2.
What are the key properties of 3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline?
3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline has a molecular weight of 380.61 g/mol, XLogP of 5.32, 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-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline is sourced from PubChem (CID 153374447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).