[3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazin-4-yl]methanamine

C13H13ClFN3O — CID 55257073

IUPAC[3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazin-4-yl]methanamine
SMILESCc1nnc(Oc2ccc(F)c(Cl)c2)c(CN)c1C
InChIInChI=1S/C13H13ClFN3O/c1-7-8(2)17-18-13(10(7)6-16)19-9-3-4-12(15)11(14)5-9/h3-5H,6,16H2,1-2H3
InChIKeyUVOAOPAQNCRICT-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.14
Rot. Bonds3

About [3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazin-4-yl]methanamine

[3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazin-4-yl]methanamine (PubChem CID 55257073) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is [3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazin-4-yl]methanamine.

Molecular Properties

Compound Name[3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazin-4-yl]methanamine
PubChem CID55257073
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC Name[3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazin-4-yl]methanamine
SMILESCc1nnc(Oc2ccc(F)c(Cl)c2)c(CN)c1C
InChIInChI=1S/C13H13ClFN3O/c1-7-8(2)17-18-13(10(7)6-16)19-9-3-4-12(15)11(14)5-9/h3-5H,6,16H2,1-2H3
InChIKeyUVOAOPAQNCRICT-UHFFFAOYSA-N
XLogP3.14
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazin-4-yl]methanamine?
The IUPAC name of [3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazin-4-yl]methanamine (CID 55257073) is [3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazin-4-yl]methanamine.
What is the SMILES notation for [3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazin-4-yl]methanamine?
The canonical SMILES for [3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazin-4-yl]methanamine is Cc1nnc(Oc2ccc(F)c(Cl)c2)c(CN)c1C.
What is the InChIKey of [3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazin-4-yl]methanamine?
The InChIKey is UVOAOPAQNCRICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c1-7-8(2)17-18-13(10(7)6-16)19-9-3-4-12(15)11(14)5-9/h3-5H,6,16H2,1-2H3.
What are the key properties of [3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazin-4-yl]methanamine?
[3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazin-4-yl]methanamine has a molecular weight of 281.72 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazin-4-yl]methanamine is sourced from PubChem (CID 55257073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).