3-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one

C16H17F3N2O2 — CID 89431589

IUPAC3-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
SMILESCCC(C)COc1ccc(-c2ccc(=O)[nH]n2)cc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O2/c1-3-10(2)9-23-14-6-4-11(8-12(14)16(17,18)19)13-5-7-15(22)21-20-13/h4-8,10H,3,9H2,1-2H3,(H,21,22)
InChIKeyIQOPLGAVXFHYDW-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.88
Rot. Bonds5

About 3-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one

3-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one (PubChem CID 89431589) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 3-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
PubChem CID89431589
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name3-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
SMILESCCC(C)COc1ccc(-c2ccc(=O)[nH]n2)cc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O2/c1-3-10(2)9-23-14-6-4-11(8-12(14)16(17,18)19)13-5-7-15(22)21-20-13/h4-8,10H,3,9H2,1-2H3,(H,21,22)
InChIKeyIQOPLGAVXFHYDW-UHFFFAOYSA-N
XLogP3.88
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one (CID 89431589) is 3-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one is CCC(C)COc1ccc(-c2ccc(=O)[nH]n2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one?
The InChIKey is IQOPLGAVXFHYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-3-10(2)9-23-14-6-4-11(8-12(14)16(17,18)19)13-5-7-15(22)21-20-13/h4-8,10H,3,9H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one?
3-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one has a molecular weight of 326.32 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 89431589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).