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

C27H16Cl2F8N4O4 — CID 157392224

IUPAC2-(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
SMILESC#CCOc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl.Cc1c(C(F)(F)F)cnn(-c2cc(O)c(Cl)cc2F)c1=O
InChIInChI=1S/C15H9ClF4N2O2.C12H7ClF4N2O2/c1-3-4-24-13-6-12(11(17)5-10(13)16)22-14(23)8(2)9(7-21-22)15(18,19)20;1-5-6(12(15,16)17)4-18-19(11(5)21)9-3-10(20)7(13)2-8(9)14/h1,5-7H,4H2,2H3;2-4,20H,1H3
InChIKeyBMDHWFBGLZKBSA-UHFFFAOYSA-N
MW683.34 g/mol
LogP6.42
Rot. Bonds4

About 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

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 (PubChem CID 157392224) has the molecular formula C27H16Cl2F8N4O4 and a molecular weight of 683.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID157392224
Molecular FormulaC27H16Cl2F8N4O4
Molecular Weight683.34 g/mol
Exact Mass682.04
IUPAC Name2-(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
SMILESC#CCOc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl.Cc1c(C(F)(F)F)cnn(-c2cc(O)c(Cl)cc2F)c1=O
InChIInChI=1S/C15H9ClF4N2O2.C12H7ClF4N2O2/c1-3-4-24-13-6-12(11(17)5-10(13)16)22-14(23)8(2)9(7-21-22)15(18,19)20;1-5-6(12(15,16)17)4-18-19(11(5)21)9-3-10(20)7(13)2-8(9)14/h1,5-7H,4H2,2H3;2-4,20H,1H3
InChIKeyBMDHWFBGLZKBSA-UHFFFAOYSA-N
XLogP6.42
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.34
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 22898321
2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 18689486
2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde
CID 18689487
diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate
CID 22003549
4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one
CID 22000051
methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate
CID 139895626
ethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate
CID 154029882
methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]propanoate
CID 139895627
ethyl 2-[2-chloro-5-(4,5-dimethyl-6-oxopyridazin-1-yl)-4-fluorophenoxy]acetate
CID 59875313
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19975255
(2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate
CID 91093253

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCOc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl.Cc1c(C(F)(F)F)cnn(-c2cc(O)c(Cl)cc2F)c1=O.
What is the InChIKey of 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?
The InChIKey is BMDHWFBGLZKBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF4N2O2.C12H7ClF4N2O2/c1-3-4-24-13-6-12(11(17)5-10(13)16)22-14(23)8(2)9(7-21-22)15(18,19)20;1-5-6(12(15,16)17)4-18-19(11(5)21)9-3-10(20)7(13)2-8(9)14/h1,5-7H,4H2,2H3;2-4,20H,1H3.
What are the key properties of 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?
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 has a molecular weight of 683.34 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157392224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).