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

C13H6Cl2F4N2O2 — CID 145267038

IUPAC2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride
SMILESCn1nc(-c2cc(C(=O)Cl)c(Cl)cc2F)c(=O)cc1C(F)(F)F
InChIInChI=1S/C13H6Cl2F4N2O2/c1-21-10(13(17,18)19)4-9(22)11(20-21)6-2-5(12(15)23)7(14)3-8(6)16/h2-4H,1H3
InChIKeyWIFYTTJSSWYOIK-UHFFFAOYSA-N
MW369.10 g/mol
LogP3.64
Rot. Bonds2

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

2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride (PubChem CID 145267038) has the molecular formula C13H6Cl2F4N2O2 and a molecular weight of 369.10 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride
PubChem CID145267038
Molecular FormulaC13H6Cl2F4N2O2
Molecular Weight369.10 g/mol
Exact Mass367.97
IUPAC Name2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride
SMILESCn1nc(-c2cc(C(=O)Cl)c(Cl)cc2F)c(=O)cc1C(F)(F)F
InChIInChI=1S/C13H6Cl2F4N2O2/c1-21-10(13(17,18)19)4-9(22)11(20-21)6-2-5(12(15)23)7(14)3-8(6)16/h2-4H,1H3
InChIKeyWIFYTTJSSWYOIK-UHFFFAOYSA-N
XLogP3.64
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.10
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
CID 145267044
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
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
CID 145266943
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]formamide
CID 145266832
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
3-(2-fluoro-4-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145267088
2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide
CID 145266802
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]benzoyl chloride?
The IUPAC name of 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride (CID 145267038) is 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride.
What is the SMILES notation for 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride?
The canonical SMILES for 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride is Cn1nc(-c2cc(C(=O)Cl)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]benzoyl chloride?
The InChIKey is WIFYTTJSSWYOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F4N2O2/c1-21-10(13(17,18)19)4-9(22)11(20-21)6-2-5(12(15)23)7(14)3-8(6)16/h2-4H,1H3.
What are the key properties of 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride?
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride has a molecular weight of 369.10 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 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]benzoyl chloride is sourced from PubChem (CID 145267038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).