methyl [5-(trifluoromethyl)pyridazin-4-yl] carbonate

C7H5F3N2O3 — CID 69355881

IUPACmethyl [5-(trifluoromethyl)pyridazin-4-yl] carbonate
SMILESCOC(=O)Oc1cnncc1C(F)(F)F
InChIInChI=1S/C7H5F3N2O3/c1-14-6(13)15-5-3-12-11-2-4(5)7(8,9)10/h2-3H,1H3
InChIKeyIJCDVEWKIXEHRO-UHFFFAOYSA-N
MW222.12 g/mol
LogP1.64
Rot. Bonds1

About methyl [5-(trifluoromethyl)pyridazin-4-yl] carbonate

methyl [5-(trifluoromethyl)pyridazin-4-yl] carbonate (PubChem CID 69355881) has the molecular formula C7H5F3N2O3 and a molecular weight of 222.12 g/mol. Its IUPAC name is methyl [5-(trifluoromethyl)pyridazin-4-yl] carbonate.

Molecular Properties

Compound Namemethyl [5-(trifluoromethyl)pyridazin-4-yl] carbonate
PubChem CID69355881
Molecular FormulaC7H5F3N2O3
Molecular Weight222.12 g/mol
Exact Mass222.03
IUPAC Namemethyl [5-(trifluoromethyl)pyridazin-4-yl] carbonate
SMILESCOC(=O)Oc1cnncc1C(F)(F)F
InChIInChI=1S/C7H5F3N2O3/c1-14-6(13)15-5-3-12-11-2-4(5)7(8,9)10/h2-3H,1H3
InChIKeyIJCDVEWKIXEHRO-UHFFFAOYSA-N
XLogP1.64
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl [5-(trifluoromethyl)pyridazin-4-yl] carbonate?
The IUPAC name of methyl [5-(trifluoromethyl)pyridazin-4-yl] carbonate (CID 69355881) is methyl [5-(trifluoromethyl)pyridazin-4-yl] carbonate.
What is the SMILES notation for methyl [5-(trifluoromethyl)pyridazin-4-yl] carbonate?
The canonical SMILES for methyl [5-(trifluoromethyl)pyridazin-4-yl] carbonate is COC(=O)Oc1cnncc1C(F)(F)F.
What is the InChIKey of methyl [5-(trifluoromethyl)pyridazin-4-yl] carbonate?
The InChIKey is IJCDVEWKIXEHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O3/c1-14-6(13)15-5-3-12-11-2-4(5)7(8,9)10/h2-3H,1H3.
What are the key properties of methyl [5-(trifluoromethyl)pyridazin-4-yl] carbonate?
methyl [5-(trifluoromethyl)pyridazin-4-yl] carbonate has a molecular weight of 222.12 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [5-(trifluoromethyl)pyridazin-4-yl] carbonate is sourced from PubChem (CID 69355881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).