2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid

C13H7ClF4N2O3 — CID 145267044

IUPAC2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
SMILESCn1nc(-c2cc(C(=O)O)c(Cl)cc2F)c(=O)cc1C(F)(F)F
InChIInChI=1S/C13H7ClF4N2O3/c1-20-10(13(16,17)18)4-9(21)11(19-20)6-2-5(12(22)23)7(14)3-8(6)15/h2-4H,1H3,(H,22,23)
InChIKeyJTGOJURXIIHDJX-UHFFFAOYSA-N
MW350.66 g/mol
LogP2.96
Rot. Bonds2

About 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid

2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid (PubChem CID 145267044) has the molecular formula C13H7ClF4N2O3 and a molecular weight of 350.66 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
PubChem CID145267044
Molecular FormulaC13H7ClF4N2O3
Molecular Weight350.66 g/mol
Exact Mass350.01
IUPAC Name2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
SMILESCn1nc(-c2cc(C(=O)O)c(Cl)cc2F)c(=O)cc1C(F)(F)F
InChIInChI=1S/C13H7ClF4N2O3/c1-20-10(13(16,17)18)4-9(21)11(19-20)6-2-5(12(22)23)7(14)3-8(6)15/h2-4H,1H3,(H,22,23)
InChIKeyJTGOJURXIIHDJX-UHFFFAOYSA-N
XLogP2.96
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.66
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride
CID 145267038
ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
CID 145266926
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]acetamide
CID 145266827
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]formamide
CID 145266832
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
CID 145266943
methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate
CID 145267015
N-[4-fluoro-2-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]acetamide
CID 147441614
2-chloro-N-(4-chlorophenyl)-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonamide
CID 145267136
2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide
CID 145266802
3-(2-fluoro-4-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145267088
6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one
CID 145267101
methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate
CID 145266920

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid?
The IUPAC name of 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid (CID 145267044) is 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid is Cn1nc(-c2cc(C(=O)O)c(Cl)cc2F)c(=O)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid?
The InChIKey is JTGOJURXIIHDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF4N2O3/c1-20-10(13(16,17)18)4-9(21)11(19-20)6-2-5(12(22)23)7(14)3-8(6)15/h2-4H,1H3,(H,22,23).
What are the key properties of 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid?
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid has a molecular weight of 350.66 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid is sourced from PubChem (CID 145267044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).