5,6-dimethyl-3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile

C13H15F3N4 — CID 47151224

IUPAC5,6-dimethyl-3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile
SMILESCc1nnc(N2CCCC(C(F)(F)F)C2)c(C#N)c1C
InChIInChI=1S/C13H15F3N4/c1-8-9(2)18-19-12(11(8)6-17)20-5-3-4-10(7-20)13(14,15)16/h10H,3-5,7H2,1-2H3
InChIKeyGFXZEKDOBANKIF-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.74
Rot. Bonds1

About 5,6-dimethyl-3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile

5,6-dimethyl-3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile (PubChem CID 47151224) has the molecular formula C13H15F3N4 and a molecular weight of 284.28 g/mol. Its IUPAC name is 5,6-dimethyl-3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile
PubChem CID47151224
Molecular FormulaC13H15F3N4
Molecular Weight284.28 g/mol
Exact Mass284.12
IUPAC Name5,6-dimethyl-3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile
SMILESCc1nnc(N2CCCC(C(F)(F)F)C2)c(C#N)c1C
InChIInChI=1S/C13H15F3N4/c1-8-9(2)18-19-12(11(8)6-17)20-5-3-4-10(7-20)13(14,15)16/h10H,3-5,7H2,1-2H3
InChIKeyGFXZEKDOBANKIF-UHFFFAOYSA-N
XLogP2.74
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.74
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-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile (CID 47151224) is 5,6-dimethyl-3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile is Cc1nnc(N2CCCC(C(F)(F)F)C2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile?
The InChIKey is GFXZEKDOBANKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4/c1-8-9(2)18-19-12(11(8)6-17)20-5-3-4-10(7-20)13(14,15)16/h10H,3-5,7H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile has a molecular weight of 284.28 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 47151224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).