ethyl 6-(trifluoromethyl)pyridazine-3-carboxylate

C8H7F3N2O2 — CID 52987966

IUPACethyl 6-(trifluoromethyl)pyridazine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(F)(F)F)nn1
InChIInChI=1S/C8H7F3N2O2/c1-2-15-7(14)5-3-4-6(13-12-5)8(9,10)11/h3-4H,2H2,1H3
InChIKeyBLOPWFFYYJNVNZ-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.67
Rot. Bonds2

About ethyl 6-(trifluoromethyl)pyridazine-3-carboxylate

ethyl 6-(trifluoromethyl)pyridazine-3-carboxylate (PubChem CID 52987966) has the molecular formula C8H7F3N2O2 and a molecular weight of 220.15 g/mol. Its IUPAC name is ethyl 6-(trifluoromethyl)pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(trifluoromethyl)pyridazine-3-carboxylate
PubChem CID52987966
Molecular FormulaC8H7F3N2O2
Molecular Weight220.15 g/mol
Exact Mass220.05
IUPAC Nameethyl 6-(trifluoromethyl)pyridazine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(F)(F)F)nn1
InChIInChI=1S/C8H7F3N2O2/c1-2-15-7(14)5-3-4-6(13-12-5)8(9,10)11/h3-4H,2H2,1H3
InChIKeyBLOPWFFYYJNVNZ-UHFFFAOYSA-N
XLogP1.67
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(trifluoromethyl)pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-(trifluoromethyl)pyridazine-3-carboxylate (CID 52987966) is ethyl 6-(trifluoromethyl)pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-(trifluoromethyl)pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-(trifluoromethyl)pyridazine-3-carboxylate is CCOC(=O)c1ccc(C(F)(F)F)nn1.
What is the InChIKey of ethyl 6-(trifluoromethyl)pyridazine-3-carboxylate?
The InChIKey is BLOPWFFYYJNVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2/c1-2-15-7(14)5-3-4-6(13-12-5)8(9,10)11/h3-4H,2H2,1H3.
What are the key properties of ethyl 6-(trifluoromethyl)pyridazine-3-carboxylate?
ethyl 6-(trifluoromethyl)pyridazine-3-carboxylate has a molecular weight of 220.15 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(trifluoromethyl)pyridazine-3-carboxylate is sourced from PubChem (CID 52987966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).