6-(2,5-dimethylphenyl)-2-(oxan-2-yl)-4-(trifluoromethyl)pyridazin-3-one

C18H19F3N2O2 — CID 157130505

IUPAC6-(2,5-dimethylphenyl)-2-(oxan-2-yl)-4-(trifluoromethyl)pyridazin-3-one
SMILESCc1ccc(C)c(-c2cc(C(F)(F)F)c(=O)n(C3CCCCO3)n2)c1
InChIInChI=1S/C18H19F3N2O2/c1-11-6-7-12(2)13(9-11)15-10-14(18(19,20)21)17(24)23(22-15)16-5-3-4-8-25-16/h6-7,9-10,16H,3-5,8H2,1-2H3
InChIKeyAIZYHZYBASHMGH-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.25
Rot. Bonds2

About 6-(2,5-dimethylphenyl)-2-(oxan-2-yl)-4-(trifluoromethyl)pyridazin-3-one

6-(2,5-dimethylphenyl)-2-(oxan-2-yl)-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 157130505) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 6-(2,5-dimethylphenyl)-2-(oxan-2-yl)-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-(2,5-dimethylphenyl)-2-(oxan-2-yl)-4-(trifluoromethyl)pyridazin-3-one
PubChem CID157130505
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name6-(2,5-dimethylphenyl)-2-(oxan-2-yl)-4-(trifluoromethyl)pyridazin-3-one
SMILESCc1ccc(C)c(-c2cc(C(F)(F)F)c(=O)n(C3CCCCO3)n2)c1
InChIInChI=1S/C18H19F3N2O2/c1-11-6-7-12(2)13(9-11)15-10-14(18(19,20)21)17(24)23(22-15)16-5-3-4-8-25-16/h6-7,9-10,16H,3-5,8H2,1-2H3
InChIKeyAIZYHZYBASHMGH-UHFFFAOYSA-N
XLogP4.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylphenyl)-2-(oxan-2-yl)-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 6-(2,5-dimethylphenyl)-2-(oxan-2-yl)-4-(trifluoromethyl)pyridazin-3-one (CID 157130505) is 6-(2,5-dimethylphenyl)-2-(oxan-2-yl)-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 6-(2,5-dimethylphenyl)-2-(oxan-2-yl)-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 6-(2,5-dimethylphenyl)-2-(oxan-2-yl)-4-(trifluoromethyl)pyridazin-3-one is Cc1ccc(C)c(-c2cc(C(F)(F)F)c(=O)n(C3CCCCO3)n2)c1.
What is the InChIKey of 6-(2,5-dimethylphenyl)-2-(oxan-2-yl)-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is AIZYHZYBASHMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-11-6-7-12(2)13(9-11)15-10-14(18(19,20)21)17(24)23(22-15)16-5-3-4-8-25-16/h6-7,9-10,16H,3-5,8H2,1-2H3.
What are the key properties of 6-(2,5-dimethylphenyl)-2-(oxan-2-yl)-4-(trifluoromethyl)pyridazin-3-one?
6-(2,5-dimethylphenyl)-2-(oxan-2-yl)-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 352.36 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylphenyl)-2-(oxan-2-yl)-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 157130505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).