6-tert-butyl-2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-one

C17H19F3N2O2 — CID 110928568

IUPAC6-tert-butyl-2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC(O)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H19F3N2O2/c1-16(2,3)14-8-9-15(24)22(21-14)10-13(23)11-4-6-12(7-5-11)17(18,19)20/h4-9,13,23H,10H2,1-3H3
InChIKeyOQYUHHLZJUSQLS-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.29
Rot. Bonds3

About 6-tert-butyl-2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-one

6-tert-butyl-2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-one (PubChem CID 110928568) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-one
PubChem CID110928568
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name6-tert-butyl-2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC(O)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H19F3N2O2/c1-16(2,3)14-8-9-15(24)22(21-14)10-13(23)11-4-6-12(7-5-11)17(18,19)20/h4-9,13,23H,10H2,1-3H3
InChIKeyOQYUHHLZJUSQLS-UHFFFAOYSA-N
XLogP3.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-one (CID 110928568) is 6-tert-butyl-2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC(O)c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-tert-butyl-2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-one?
The InChIKey is OQYUHHLZJUSQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-16(2,3)14-8-9-15(24)22(21-14)10-13(23)11-4-6-12(7-5-11)17(18,19)20/h4-9,13,23H,10H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-one?
6-tert-butyl-2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-one has a molecular weight of 340.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-one is sourced from PubChem (CID 110928568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).