2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one

C14H12BrF3N2O3 — CID 146135540

IUPAC2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one
SMILESO=c1cc(C(F)(F)F)cnn1CC(O)COc1ccc(Br)cc1
InChIInChI=1S/C14H12BrF3N2O3/c15-10-1-3-12(4-2-10)23-8-11(21)7-20-13(22)5-9(6-19-20)14(16,17)18/h1-6,11,21H,7-8H2
InChIKeyALFFYPJXIYEYQQ-UHFFFAOYSA-N
MW393.16 g/mol
LogP2.46
Rot. Bonds5

About 2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one

2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one (PubChem CID 146135540) has the molecular formula C14H12BrF3N2O3 and a molecular weight of 393.16 g/mol. Its IUPAC name is 2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one
PubChem CID146135540
Molecular FormulaC14H12BrF3N2O3
Molecular Weight393.16 g/mol
Exact Mass392.00
IUPAC Name2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one
SMILESO=c1cc(C(F)(F)F)cnn1CC(O)COc1ccc(Br)cc1
InChIInChI=1S/C14H12BrF3N2O3/c15-10-1-3-12(4-2-10)23-8-11(21)7-20-13(22)5-9(6-19-20)14(16,17)18/h1-6,11,21H,7-8H2
InChIKeyALFFYPJXIYEYQQ-UHFFFAOYSA-N
XLogP2.46
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.16
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one
CID 25491199
3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one
CID 41176342
2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one
CID 97242146
1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53352692
1-(4-chloro-5-methylpyrazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 109411962
2-[2-(4-bromophenoxy)ethyl]-5-methylpyridazin-3-one
CID 106548893
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 60612567
(2S)-1-(4-bromophenoxy)-3-morpholin-4-ylpropan-2-ol
CID 735568
6-bromo-3-(2-hydroxy-3-phenoxypropyl)quinazolin-4-one
CID 17463770
(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1099341
6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one
CID 24562567
1-(4-bromophenoxy)-3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46615685

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one (CID 146135540) is 2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one is O=c1cc(C(F)(F)F)cnn1CC(O)COc1ccc(Br)cc1.
What is the InChIKey of 2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one?
The InChIKey is ALFFYPJXIYEYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2O3/c15-10-1-3-12(4-2-10)23-8-11(21)7-20-13(22)5-9(6-19-20)14(16,17)18/h1-6,11,21H,7-8H2.
What are the key properties of 2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one?
2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one has a molecular weight of 393.16 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 146135540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).