4-bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one

C9H12BrF2N3O2 — CID 103081312

IUPAC4-bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCCOCC(F)F)c(Br)c1=O
InChIInChI=1S/C9H12BrF2N3O2/c1-15-9(16)8(10)6(4-14-15)13-2-3-17-5-7(11)12/h4,7,13H,2-3,5H2,1H3
InChIKeyDFKNUGYNSDHRGG-UHFFFAOYSA-N
MW312.11 g/mol
LogP1.24
Rot. Bonds6

About 4-bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one

4-bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one (PubChem CID 103081312) has the molecular formula C9H12BrF2N3O2 and a molecular weight of 312.11 g/mol. Its IUPAC name is 4-bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one
PubChem CID103081312
Molecular FormulaC9H12BrF2N3O2
Molecular Weight312.11 g/mol
Exact Mass311.01
IUPAC Name4-bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCCOCC(F)F)c(Br)c1=O
InChIInChI=1S/C9H12BrF2N3O2/c1-15-9(16)8(10)6(4-14-15)13-2-3-17-5-7(11)12/h4,7,13H,2-3,5H2,1H3
InChIKeyDFKNUGYNSDHRGG-UHFFFAOYSA-N
XLogP1.24
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.11
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-propoxyethylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358095
4-Chloro-2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 36250548
4-Bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 102699013
4-Chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one
CID 103081449
5-(Ethylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103219215
4-Bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 103549098
4-Bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one
CID 103731267
4-Bromo-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
CID 104854505
4-Bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one
CID 104858506
4-Bromo-2-propan-2-yl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646820
4-Bromo-2-(2-hydroxyethyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646928
4-Bromo-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105647039

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one (CID 103081312) is 4-bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one is Cn1ncc(NCCOCC(F)F)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one?
The InChIKey is DFKNUGYNSDHRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF2N3O2/c1-15-9(16)8(10)6(4-14-15)13-2-3-17-5-7(11)12/h4,7,13H,2-3,5H2,1H3.
What are the key properties of 4-bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one?
4-bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one has a molecular weight of 312.11 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 103081312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).