diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate

C18H18ClF4N3O4 — CID 22003549

IUPACdiethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate
SMILESCCN(CC)OC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C18H18ClF4N3O4/c1-4-25(5-2)30-16(27)9-29-15-7-14(13(20)6-12(15)19)26-17(28)10(3)11(8-24-26)18(21,22)23/h6-8H,4-5,9H2,1-3H3
InChIKeyBCBZDNPDMRXUSP-UHFFFAOYSA-N
MW451.80 g/mol
LogP3.53
Rot. Bonds7

About diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate

diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate (PubChem CID 22003549) has the molecular formula C18H18ClF4N3O4 and a molecular weight of 451.80 g/mol. Its IUPAC name is diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate.

Molecular Properties

Compound Namediethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate
PubChem CID22003549
Molecular FormulaC18H18ClF4N3O4
Molecular Weight451.80 g/mol
Exact Mass451.09
IUPAC Namediethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate
SMILESCCN(CC)OC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C18H18ClF4N3O4/c1-4-25(5-2)30-16(27)9-29-15-7-14(13(20)6-12(15)19)26-17(28)10(3)11(8-24-26)18(21,22)23/h6-8H,4-5,9H2,1-3H3
InChIKeyBCBZDNPDMRXUSP-UHFFFAOYSA-N
XLogP3.53
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.80
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate?
The IUPAC name of diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate (CID 22003549) is diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate.
What is the SMILES notation for diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate?
The canonical SMILES for diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate is CCN(CC)OC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl.
What is the InChIKey of diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate?
The InChIKey is BCBZDNPDMRXUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF4N3O4/c1-4-25(5-2)30-16(27)9-29-15-7-14(13(20)6-12(15)19)26-17(28)10(3)11(8-24-26)18(21,22)23/h6-8H,4-5,9H2,1-3H3.
What are the key properties of diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate?
diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate has a molecular weight of 451.80 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate is sourced from PubChem (CID 22003549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).