4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one

C9H8F6N2O2 — CID 175839615

IUPAC4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one
SMILESO=c1c(C(F)(F)F)ccnn1COCCC(F)(F)F
InChIInChI=1S/C9H8F6N2O2/c10-8(11,12)2-4-19-5-17-7(18)6(1-3-16-17)9(13,14)15/h1,3H,2,4-5H2
InChIKeyAYBQIXIIEKUCIA-UHFFFAOYSA-N
MW290.16 g/mol
LogP2.19
Rot. Bonds4

About 4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one

4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one (PubChem CID 175839615) has the molecular formula C9H8F6N2O2 and a molecular weight of 290.16 g/mol. Its IUPAC name is 4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one
PubChem CID175839615
Molecular FormulaC9H8F6N2O2
Molecular Weight290.16 g/mol
Exact Mass290.05
IUPAC Name4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one
SMILESO=c1c(C(F)(F)F)ccnn1COCCC(F)(F)F
InChIInChI=1S/C9H8F6N2O2/c10-8(11,12)2-4-19-5-17-7(18)6(1-3-16-17)9(13,14)15/h1,3H,2,4-5H2
InChIKeyAYBQIXIIEKUCIA-UHFFFAOYSA-N
XLogP2.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one?
The IUPAC name of 4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one (CID 175839615) is 4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one.
What is the SMILES notation for 4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one?
The canonical SMILES for 4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one is O=c1c(C(F)(F)F)ccnn1COCCC(F)(F)F.
What is the InChIKey of 4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one?
The InChIKey is AYBQIXIIEKUCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6N2O2/c10-8(11,12)2-4-19-5-17-7(18)6(1-3-16-17)9(13,14)15/h1,3H,2,4-5H2.
What are the key properties of 4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one?
4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one has a molecular weight of 290.16 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-2-(3,3,3-trifluoropropoxymethyl)pyridazin-3-one is sourced from PubChem (CID 175839615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).