2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-(trifluoromethyl)pyridazin-3-one

C15H15F3N2O2 — CID 75388765

IUPAC2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCc1ccc(C)c(C(O)Cn2nc(C(F)(F)F)ccc2=O)c1
InChIInChI=1S/C15H15F3N2O2/c1-9-3-4-10(2)11(7-9)12(21)8-20-14(22)6-5-13(19-20)15(16,17)18/h3-7,12,21H,8H2,1-2H3
InChIKeyBJYPHDRMAZBTPK-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.61
Rot. Bonds3

About 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-(trifluoromethyl)pyridazin-3-one

2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 75388765) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID75388765
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCc1ccc(C)c(C(O)Cn2nc(C(F)(F)F)ccc2=O)c1
InChIInChI=1S/C15H15F3N2O2/c1-9-3-4-10(2)11(7-9)12(21)8-20-14(22)6-5-13(19-20)15(16,17)18/h3-7,12,21H,8H2,1-2H3
InChIKeyBJYPHDRMAZBTPK-UHFFFAOYSA-N
XLogP2.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 71494022
2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one
CID 97242146
1-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-3-methylimidazol-2-one
CID 80583254
N-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]propanamide
CID 82114517
2-[2-hydroxy-2-(2,4,6-trimethylphenyl)ethyl]-6-methoxypyridazin-3-one
CID 105062059
4-(2,5-dimethylphenyl)-4-hydroxybutanamide
CID 82112992
1-(2,5-dimethylphenyl)-2-piperazin-1-ylethanol
CID 3464047
1-(2,5-dimethylphenyl)-2,2-difluoropropan-1-ol
CID 20684551
5-chloro-1-[(2R)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrimidine-2,4-dione
CID 95904207
2-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-5-methylpyridazin-3-one
CID 106548987
1-(2,5-dimethylphenyl)-4,4-dimethylpentan-1-ol
CID 65148482
1-(2,5-dimethylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
CID 103310547

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-(trifluoromethyl)pyridazin-3-one (CID 75388765) is 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-(trifluoromethyl)pyridazin-3-one is Cc1ccc(C)c(C(O)Cn2nc(C(F)(F)F)ccc2=O)c1.
What is the InChIKey of 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is BJYPHDRMAZBTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-9-3-4-10(2)11(7-9)12(21)8-20-14(22)6-5-13(19-20)15(16,17)18/h3-7,12,21H,8H2,1-2H3.
What are the key properties of 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 312.29 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 75388765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).