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

C9H8F3N3O — CID 61097251

IUPAC5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbonitrile
SMILESCc1nnc(OCC(F)(F)F)c(C#N)c1C
InChIInChI=1S/C9H8F3N3O/c1-5-6(2)14-15-8(7(5)3-13)16-4-9(10,11)12/h4H2,1-2H3
InChIKeyXPNLLGLSHACOQW-UHFFFAOYSA-N
MW231.18 g/mol
LogP1.91
Rot. Bonds2

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

5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbonitrile (PubChem CID 61097251) has the molecular formula C9H8F3N3O and a molecular weight of 231.18 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbonitrile
PubChem CID61097251
Molecular FormulaC9H8F3N3O
Molecular Weight231.18 g/mol
Exact Mass231.06
IUPAC Name5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbonitrile
SMILESCc1nnc(OCC(F)(F)F)c(C#N)c1C
InChIInChI=1S/C9H8F3N3O/c1-5-6(2)14-15-8(7(5)3-13)16-4-9(10,11)12/h4H2,1-2H3
InChIKeyXPNLLGLSHACOQW-UHFFFAOYSA-N
XLogP1.91
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbonitrile (CID 61097251) is 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbonitrile is Cc1nnc(OCC(F)(F)F)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbonitrile?
The InChIKey is XPNLLGLSHACOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O/c1-5-6(2)14-15-8(7(5)3-13)16-4-9(10,11)12/h4H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbonitrile?
5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbonitrile has a molecular weight of 231.18 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbonitrile is sourced from PubChem (CID 61097251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).