3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxy-2-fluoroaniline

C13H11Cl3FN3O — CID 153374541

IUPAC3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxy-2-fluoroaniline
SMILESCC(C)c1cc(Oc2c(Cl)cc(N)c(F)c2Cl)nnc1Cl
InChIInChI=1S/C13H11Cl3FN3O/c1-5(2)6-3-9(19-20-13(6)16)21-12-7(14)4-8(18)11(17)10(12)15/h3-5H,18H2,1-2H3
InChIKeyOELDLJJAVMAAHJ-UHFFFAOYSA-N
MW350.61 g/mol
LogP5.07
Rot. Bonds3

About 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxy-2-fluoroaniline

3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxy-2-fluoroaniline (PubChem CID 153374541) has the molecular formula C13H11Cl3FN3O and a molecular weight of 350.61 g/mol. Its IUPAC name is 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxy-2-fluoroaniline.

Molecular Properties

Compound Name3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxy-2-fluoroaniline
PubChem CID153374541
Molecular FormulaC13H11Cl3FN3O
Molecular Weight350.61 g/mol
Exact Mass349.00
IUPAC Name3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxy-2-fluoroaniline
SMILESCC(C)c1cc(Oc2c(Cl)cc(N)c(F)c2Cl)nnc1Cl
InChIInChI=1S/C13H11Cl3FN3O/c1-5(2)6-3-9(19-20-13(6)16)21-12-7(14)4-8(18)11(17)10(12)15/h3-5H,18H2,1-2H3
InChIKeyOELDLJJAVMAAHJ-UHFFFAOYSA-N
XLogP5.07
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxy-2-fluoroaniline?
The IUPAC name of 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxy-2-fluoroaniline (CID 153374541) is 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxy-2-fluoroaniline.
What is the SMILES notation for 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxy-2-fluoroaniline?
The canonical SMILES for 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxy-2-fluoroaniline is CC(C)c1cc(Oc2c(Cl)cc(N)c(F)c2Cl)nnc1Cl.
What is the InChIKey of 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxy-2-fluoroaniline?
The InChIKey is OELDLJJAVMAAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3FN3O/c1-5(2)6-3-9(19-20-13(6)16)21-12-7(14)4-8(18)11(17)10(12)15/h3-5H,18H2,1-2H3.
What are the key properties of 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxy-2-fluoroaniline?
3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxy-2-fluoroaniline has a molecular weight of 350.61 g/mol, XLogP of 5.07, 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-propan-2-ylpyridazin-3-yl)oxy-2-fluoroaniline is sourced from PubChem (CID 153374541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).