5,6-diethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile

C13H17F3N4O — CID 80504695

IUPAC5,6-diethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile
SMILESCCc1nnc(NCCOCC(F)(F)F)c(C#N)c1CC
InChIInChI=1S/C13H17F3N4O/c1-3-9-10(7-17)12(20-19-11(9)4-2)18-5-6-21-8-13(14,15)16/h3-6,8H2,1-2H3,(H,18,20)
InChIKeyCCWCRBYSJWFCKP-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.46
Rot. Bonds7

About 5,6-diethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile

5,6-diethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile (PubChem CID 80504695) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is 5,6-diethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-diethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile
PubChem CID80504695
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name5,6-diethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile
SMILESCCc1nnc(NCCOCC(F)(F)F)c(C#N)c1CC
InChIInChI=1S/C13H17F3N4O/c1-3-9-10(7-17)12(20-19-11(9)4-2)18-5-6-21-8-13(14,15)16/h3-6,8H2,1-2H3,(H,18,20)
InChIKeyCCWCRBYSJWFCKP-UHFFFAOYSA-N
XLogP2.46
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-diethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile (CID 80504695) is 5,6-diethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-diethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-diethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile is CCc1nnc(NCCOCC(F)(F)F)c(C#N)c1CC.
What is the InChIKey of 5,6-diethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile?
The InChIKey is CCWCRBYSJWFCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-3-9-10(7-17)12(20-19-11(9)4-2)18-5-6-21-8-13(14,15)16/h3-6,8H2,1-2H3,(H,18,20).
What are the key properties of 5,6-diethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile?
5,6-diethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile has a molecular weight of 302.30 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 80504695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).