2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one

C14H13F3N2O3 — CID 97242146

IUPAC2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESO=c1ccc(C(F)(F)F)nn1C[C@H](O)COc1ccccc1
InChIInChI=1S/C14H13F3N2O3/c15-14(16,17)12-6-7-13(21)19(18-12)8-10(20)9-22-11-4-2-1-3-5-11/h1-7,10,20H,8-9H2/t10-/m0/s1
InChIKeyDDCOEQABQGZXBN-JTQLQIEISA-N
MW314.26 g/mol
LogP1.70
Rot. Bonds5

About 2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one

2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 97242146) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID97242146
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESO=c1ccc(C(F)(F)F)nn1C[C@H](O)COc1ccccc1
InChIInChI=1S/C14H13F3N2O3/c15-14(16,17)12-6-7-13(21)19(18-12)8-10(20)9-22-11-4-2-1-3-5-11/h1-7,10,20H,8-9H2/t10-/m0/s1
InChIKeyDDCOEQABQGZXBN-JTQLQIEISA-N
XLogP1.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxy-3-phenoxypropyl)-6-(5-methylthiophen-2-yl)pyridazin-3-one
CID 110910975
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 60612567
2-(2-hydroxy-3-phenoxypropyl)-4-phenylphthalazin-1-one
CID 24651197
2-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyridazin-3-one
CID 110929790
(2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 97243187
3-[(2R)-2-hydroxy-3-phenoxypropyl]-5-propyl-1,3,4-oxadiazol-2-one
CID 97243364
1-(4-methylphenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 109411689
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(2S)-1-phenoxypropan-2-yl]acetamide
CID 810453
2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one
CID 146135540
2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile
CID 110929772
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
2-(2-hydroxy-3-propan-2-yloxypropyl)-6-phenylpyridazin-3-one
CID 110905257

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one (CID 97242146) is 2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one is O=c1ccc(C(F)(F)F)nn1C[C@H](O)COc1ccccc1.
What is the InChIKey of 2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is DDCOEQABQGZXBN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H13F3N2O3/c15-14(16,17)12-6-7-13(21)19(18-12)8-10(20)9-22-11-4-2-1-3-5-11/h1-7,10,20H,8-9H2/t10-/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 314.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 97242146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).