[5-(trifluoromethyl)pyridazin-4-yl] carbonochloridate

C6H2ClF3N2O2 — CID 87801249

IUPAC[5-(trifluoromethyl)pyridazin-4-yl] carbonochloridate
SMILESO=C(Cl)Oc1cnncc1C(F)(F)F
InChIInChI=1S/C6H2ClF3N2O2/c7-5(13)14-4-2-12-11-1-3(4)6(8,9)10/h1-2H
InChIKeyDJZWZTHFWJTXLX-UHFFFAOYSA-N
MW226.54 g/mol
LogP2.23
Rot. Bonds1

About [5-(trifluoromethyl)pyridazin-4-yl] carbonochloridate

[5-(trifluoromethyl)pyridazin-4-yl] carbonochloridate (PubChem CID 87801249) has the molecular formula C6H2ClF3N2O2 and a molecular weight of 226.54 g/mol. Its IUPAC name is [5-(trifluoromethyl)pyridazin-4-yl] carbonochloridate.

Molecular Properties

Compound Name[5-(trifluoromethyl)pyridazin-4-yl] carbonochloridate
PubChem CID87801249
Molecular FormulaC6H2ClF3N2O2
Molecular Weight226.54 g/mol
Exact Mass225.98
IUPAC Name[5-(trifluoromethyl)pyridazin-4-yl] carbonochloridate
SMILESO=C(Cl)Oc1cnncc1C(F)(F)F
InChIInChI=1S/C6H2ClF3N2O2/c7-5(13)14-4-2-12-11-1-3(4)6(8,9)10/h1-2H
InChIKeyDJZWZTHFWJTXLX-UHFFFAOYSA-N
XLogP2.23
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.54
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)pyridazin-4-yl] carbonochloridate?
The IUPAC name of [5-(trifluoromethyl)pyridazin-4-yl] carbonochloridate (CID 87801249) is [5-(trifluoromethyl)pyridazin-4-yl] carbonochloridate.
What is the SMILES notation for [5-(trifluoromethyl)pyridazin-4-yl] carbonochloridate?
The canonical SMILES for [5-(trifluoromethyl)pyridazin-4-yl] carbonochloridate is O=C(Cl)Oc1cnncc1C(F)(F)F.
What is the InChIKey of [5-(trifluoromethyl)pyridazin-4-yl] carbonochloridate?
The InChIKey is DJZWZTHFWJTXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClF3N2O2/c7-5(13)14-4-2-12-11-1-3(4)6(8,9)10/h1-2H.
What are the key properties of [5-(trifluoromethyl)pyridazin-4-yl] carbonochloridate?
[5-(trifluoromethyl)pyridazin-4-yl] carbonochloridate has a molecular weight of 226.54 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)pyridazin-4-yl] carbonochloridate is sourced from PubChem (CID 87801249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).