3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one

C15H9Cl2F7N2O2 — CID 145266956

IUPAC3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
SMILESCn1nc(-c2cc(OCC(F)(F)C(F)F)c(Cl)cc2Cl)c(=O)cc1C(F)(F)F
InChIInChI=1S/C15H9Cl2F7N2O2/c1-26-11(15(22,23)24)4-9(27)12(25-26)6-2-10(8(17)3-7(6)16)28-5-14(20,21)13(18)19/h2-4,13H,5H2,1H3
InChIKeyXYALHCHFBWSMAS-UHFFFAOYSA-N
MW453.14 g/mol
LogP5.05
Rot. Bonds5

About 3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one

3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one (PubChem CID 145266956) has the molecular formula C15H9Cl2F7N2O2 and a molecular weight of 453.14 g/mol. Its IUPAC name is 3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
PubChem CID145266956
Molecular FormulaC15H9Cl2F7N2O2
Molecular Weight453.14 g/mol
Exact Mass451.99
IUPAC Name3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
SMILESCn1nc(-c2cc(OCC(F)(F)C(F)F)c(Cl)cc2Cl)c(=O)cc1C(F)(F)F
InChIInChI=1S/C15H9Cl2F7N2O2/c1-26-11(15(22,23)24)4-9(27)12(25-26)6-2-10(8(17)3-7(6)16)28-5-14(20,21)13(18)19/h2-4,13H,5H2,1H3
InChIKeyXYALHCHFBWSMAS-UHFFFAOYSA-N
XLogP5.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.14
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate
CID 145267015
methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate
CID 145266848
2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
CID 145267104
3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145267128
methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate
CID 145266920
3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145266808
ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
CID 145266926
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
CID 145266943
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride
CID 145267038
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
CID 145267044
methyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate
CID 151942591
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]formamide
CID 145266832

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
The IUPAC name of 3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one (CID 145266956) is 3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one.
What is the SMILES notation for 3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
The canonical SMILES for 3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one is Cn1nc(-c2cc(OCC(F)(F)C(F)F)c(Cl)cc2Cl)c(=O)cc1C(F)(F)F.
What is the InChIKey of 3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
The InChIKey is XYALHCHFBWSMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F7N2O2/c1-26-11(15(22,23)24)4-9(27)12(25-26)6-2-10(8(17)3-7(6)16)28-5-14(20,21)13(18)19/h2-4,13H,5H2,1H3.
What are the key properties of 3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one has a molecular weight of 453.14 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one is sourced from PubChem (CID 145266956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).