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

C11H13F3N4O — CID 36723214

IUPAC5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile
SMILESCc1nnc(NCCOCC(F)(F)F)c(C#N)c1C
InChIInChI=1S/C11H13F3N4O/c1-7-8(2)17-18-10(9(7)5-15)16-3-4-19-6-11(12,13)14/h3-4,6H2,1-2H3,(H,16,18)
InChIKeyPRNFVCMWAORGCG-UHFFFAOYSA-N
MW274.25 g/mol
LogP1.96
Rot. Bonds5

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

5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile (PubChem CID 36723214) has the molecular formula C11H13F3N4O and a molecular weight of 274.25 g/mol. Its IUPAC name is 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile
PubChem CID36723214
Molecular FormulaC11H13F3N4O
Molecular Weight274.25 g/mol
Exact Mass274.10
IUPAC Name5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile
SMILESCc1nnc(NCCOCC(F)(F)F)c(C#N)c1C
InChIInChI=1S/C11H13F3N4O/c1-7-8(2)17-18-10(9(7)5-15)16-3-4-19-6-11(12,13)14/h3-4,6H2,1-2H3,(H,16,18)
InChIKeyPRNFVCMWAORGCG-UHFFFAOYSA-N
XLogP1.96
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 51.96
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-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile (CID 36723214) is 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile is Cc1nnc(NCCOCC(F)(F)F)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile?
The InChIKey is PRNFVCMWAORGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O/c1-7-8(2)17-18-10(9(7)5-15)16-3-4-19-6-11(12,13)14/h3-4,6H2,1-2H3,(H,16,18).
What are the key properties of 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile has a molecular weight of 274.25 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 36723214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).