3-(3,5-difluorophenoxy)-5,6-diethylpyridazine-4-carbonitrile

C15H13F2N3O — CID 80506048

IUPAC3-(3,5-difluorophenoxy)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Oc2cc(F)cc(F)c2)c(C#N)c1CC
InChIInChI=1S/C15H13F2N3O/c1-3-12-13(8-18)15(20-19-14(12)4-2)21-11-6-9(16)5-10(17)7-11/h5-7H,3-4H2,1-2H3
InChIKeyAPAGCFYDRUFXQK-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.54
Rot. Bonds4

About 3-(3,5-difluorophenoxy)-5,6-diethylpyridazine-4-carbonitrile

3-(3,5-difluorophenoxy)-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 80506048) has the molecular formula C15H13F2N3O and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-(3,5-difluorophenoxy)-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(3,5-difluorophenoxy)-5,6-diethylpyridazine-4-carbonitrile
PubChem CID80506048
Molecular FormulaC15H13F2N3O
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name3-(3,5-difluorophenoxy)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Oc2cc(F)cc(F)c2)c(C#N)c1CC
InChIInChI=1S/C15H13F2N3O/c1-3-12-13(8-18)15(20-19-14(12)4-2)21-11-6-9(16)5-10(17)7-11/h5-7H,3-4H2,1-2H3
InChIKeyAPAGCFYDRUFXQK-UHFFFAOYSA-N
XLogP3.54
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenoxy)-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(3,5-difluorophenoxy)-5,6-diethylpyridazine-4-carbonitrile (CID 80506048) is 3-(3,5-difluorophenoxy)-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(3,5-difluorophenoxy)-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(3,5-difluorophenoxy)-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(Oc2cc(F)cc(F)c2)c(C#N)c1CC.
What is the InChIKey of 3-(3,5-difluorophenoxy)-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is APAGCFYDRUFXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O/c1-3-12-13(8-18)15(20-19-14(12)4-2)21-11-6-9(16)5-10(17)7-11/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(3,5-difluorophenoxy)-5,6-diethylpyridazine-4-carbonitrile?
3-(3,5-difluorophenoxy)-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 289.29 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenoxy)-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 80506048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).