MPLZTOCMAWPKEN-UHFFFAOYSA-N

C₆H₅F₃N₂O — CID 91321894

About MPLZTOCMAWPKEN-UHFFFAOYSA-N

MPLZTOCMAWPKEN-UHFFFAOYSA-N (PubChem CID 91321894) has the molecular formula C₆H₅F₃N₂O and a molecular weight of 178.11 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

• Compound Name: MPLZTOCMAWPKEN-UHFFFAOYSA-N
• PubChem CID: 91321894
• Molecular Formula: C₆H₅F₃N₂O
• Molecular Weight: 178.11 g/mol
• Exact Mass: 178.04
• IUPAC Name: 2-(2,2,2-trifluoroethyl)pyridazin-3-one
• SMILES: O=c1cccnn1CC(F)(F)F
• InChI: InChI=1S/C6H5F3N2O/c7-6(8,9)4-11-5(12)2-1-3-10-11/h1-3H,4H2
• InChIKey: MPLZTOCMAWPKEN-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	178.11
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of MPLZTOCMAWPKEN-UHFFFAOYSA-N?

The IUPAC name of MPLZTOCMAWPKEN-UHFFFAOYSA-N (CID 91321894) is 2-(2,2,2-trifluoroethyl)pyridazin-3-one.

What is the SMILES notation for MPLZTOCMAWPKEN-UHFFFAOYSA-N?

The canonical SMILES for MPLZTOCMAWPKEN-UHFFFAOYSA-N is O=c1cccnn1CC(F)(F)F.

What is the InChIKey of MPLZTOCMAWPKEN-UHFFFAOYSA-N?

The InChIKey is MPLZTOCMAWPKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c7-6(8,9)4-11-5(12)2-1-3-10-11/h1-3H,4H2.

What are the key properties of MPLZTOCMAWPKEN-UHFFFAOYSA-N?

MPLZTOCMAWPKEN-UHFFFAOYSA-N has a molecular weight of 178.11 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for MPLZTOCMAWPKEN-UHFFFAOYSA-N is sourced from PubChem (CID 91321894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91321894 — identifiers, structure, computed properties (public domain)

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