2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one

C17H9ClF4N2O3 — CID 139895632

IUPAC2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one
SMILESO=c1cc(C(F)(F)F)cnn1-c1cc(Oc2ccccc2O)c(Cl)cc1F
InChIInChI=1S/C17H9ClF4N2O3/c18-10-6-11(19)12(7-15(10)27-14-4-2-1-3-13(14)25)24-16(26)5-9(8-23-24)17(20,21)22/h1-8,25H
InChIKeyVNIQZEUTNPICBA-UHFFFAOYSA-N
MW400.72 g/mol
LogP4.54
Rot. Bonds3

About 2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one

2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one (PubChem CID 139895632) has the molecular formula C17H9ClF4N2O3 and a molecular weight of 400.72 g/mol. Its IUPAC name is 2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one
PubChem CID139895632
Molecular FormulaC17H9ClF4N2O3
Molecular Weight400.72 g/mol
Exact Mass400.02
IUPAC Name2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one
SMILESO=c1cc(C(F)(F)F)cnn1-c1cc(Oc2ccccc2O)c(Cl)cc1F
InChIInChI=1S/C17H9ClF4N2O3/c18-10-6-11(19)12(7-15(10)27-14-4-2-1-3-13(14)25)24-16(26)5-9(8-23-24)17(20,21)22/h1-8,25H
InChIKeyVNIQZEUTNPICBA-UHFFFAOYSA-N
XLogP4.54
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.72
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one
CID 18364638
methyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate
CID 176895337
2-(2,4-dichloro-5-methoxyphenyl)-5-(trifluoromethyl)pyridazin-3-one
CID 18345652
ethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate
CID 22508469
methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate
CID 139895626
methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]propanoate
CID 139895627
methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate
CID 91378493
[2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate
CID 23160431
3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 12056185
2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 160842098
2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 157392224
2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde
CID 18689487

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one (CID 139895632) is 2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one is O=c1cc(C(F)(F)F)cnn1-c1cc(Oc2ccccc2O)c(Cl)cc1F.
What is the InChIKey of 2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one?
The InChIKey is VNIQZEUTNPICBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF4N2O3/c18-10-6-11(19)12(7-15(10)27-14-4-2-1-3-13(14)25)24-16(26)5-9(8-23-24)17(20,21)22/h1-8,25H.
What are the key properties of 2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one?
2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one has a molecular weight of 400.72 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 139895632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).