5,5,5-trifluoro-1-pyridazin-4-ylpentan-1-one

C9H9F3N2O — CID 105123315

IUPAC5,5,5-trifluoro-1-pyridazin-4-ylpentan-1-one
SMILESO=C(CCCC(F)(F)F)c1ccnnc1
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)4-1-2-8(15)7-3-5-13-14-6-7/h3,5-6H,1-2,4H2
InChIKeyQZAZDWZQJRUQAK-UHFFFAOYSA-N
MW218.18 g/mol
LogP2.39
Rot. Bonds4

About 5,5,5-trifluoro-1-pyridazin-4-ylpentan-1-one

5,5,5-trifluoro-1-pyridazin-4-ylpentan-1-one (PubChem CID 105123315) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-pyridazin-4-ylpentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-pyridazin-4-ylpentan-1-one
PubChem CID105123315
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name5,5,5-trifluoro-1-pyridazin-4-ylpentan-1-one
SMILESO=C(CCCC(F)(F)F)c1ccnnc1
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)4-1-2-8(15)7-3-5-13-14-6-7/h3,5-6H,1-2,4H2
InChIKeyQZAZDWZQJRUQAK-UHFFFAOYSA-N
XLogP2.39
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-pyridazin-4-ylpentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-pyridazin-4-ylpentan-1-one (CID 105123315) is 5,5,5-trifluoro-1-pyridazin-4-ylpentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-pyridazin-4-ylpentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-pyridazin-4-ylpentan-1-one is O=C(CCCC(F)(F)F)c1ccnnc1.
What is the InChIKey of 5,5,5-trifluoro-1-pyridazin-4-ylpentan-1-one?
The InChIKey is QZAZDWZQJRUQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c10-9(11,12)4-1-2-8(15)7-3-5-13-14-6-7/h3,5-6H,1-2,4H2.
What are the key properties of 5,5,5-trifluoro-1-pyridazin-4-ylpentan-1-one?
5,5,5-trifluoro-1-pyridazin-4-ylpentan-1-one has a molecular weight of 218.18 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-pyridazin-4-ylpentan-1-one is sourced from PubChem (CID 105123315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).