1-[6-(4-propan-2-ylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]ethanone

C16H15F3N2O — CID 125458836

IUPAC1-[6-(4-propan-2-ylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(-c2ccc(C(C)C)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O/c1-9(2)11-4-6-12(7-5-11)14-8-13(16(17,18)19)15(10(3)22)21-20-14/h4-9H,1-3H3
InChIKeyZPUGQTTXYFPMKS-UHFFFAOYSA-N
MW308.30 g/mol
LogP4.49
Rot. Bonds3

About 1-[6-(4-propan-2-ylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]ethanone

1-[6-(4-propan-2-ylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]ethanone (PubChem CID 125458836) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is 1-[6-(4-propan-2-ylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-propan-2-ylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]ethanone
PubChem CID125458836
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Name1-[6-(4-propan-2-ylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(-c2ccc(C(C)C)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O/c1-9(2)11-4-6-12(7-5-11)14-8-13(16(17,18)19)15(10(3)22)21-20-14/h4-9H,1-3H3
InChIKeyZPUGQTTXYFPMKS-UHFFFAOYSA-N
XLogP4.49
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-propan-2-ylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]ethanone?
The IUPAC name of 1-[6-(4-propan-2-ylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]ethanone (CID 125458836) is 1-[6-(4-propan-2-ylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]ethanone.
What is the SMILES notation for 1-[6-(4-propan-2-ylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]ethanone?
The canonical SMILES for 1-[6-(4-propan-2-ylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]ethanone is CC(=O)c1nnc(-c2ccc(C(C)C)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[6-(4-propan-2-ylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]ethanone?
The InChIKey is ZPUGQTTXYFPMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O/c1-9(2)11-4-6-12(7-5-11)14-8-13(16(17,18)19)15(10(3)22)21-20-14/h4-9H,1-3H3.
What are the key properties of 1-[6-(4-propan-2-ylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]ethanone?
1-[6-(4-propan-2-ylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]ethanone has a molecular weight of 308.30 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-propan-2-ylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]ethanone is sourced from PubChem (CID 125458836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).