4,5-dichloro-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one

C9H9Cl2F3N2O2 — CID 115590557

IUPAC4,5-dichloro-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CCCOCC(F)(F)F
InChIInChI=1S/C9H9Cl2F3N2O2/c10-6-4-15-16(8(17)7(6)11)2-1-3-18-5-9(12,13)14/h4H,1-3,5H2
InChIKeyVPGOMWYIQPTVFP-UHFFFAOYSA-N
MW305.08 g/mol
LogP2.52
Rot. Bonds5

About 4,5-dichloro-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one

4,5-dichloro-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one (PubChem CID 115590557) has the molecular formula C9H9Cl2F3N2O2 and a molecular weight of 305.08 g/mol. Its IUPAC name is 4,5-dichloro-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
PubChem CID115590557
Molecular FormulaC9H9Cl2F3N2O2
Molecular Weight305.08 g/mol
Exact Mass304.00
IUPAC Name4,5-dichloro-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CCCOCC(F)(F)F
InChIInChI=1S/C9H9Cl2F3N2O2/c10-6-4-15-16(8(17)7(6)11)2-1-3-18-5-9(12,13)14/h4H,1-3,5H2
InChIKeyVPGOMWYIQPTVFP-UHFFFAOYSA-N
XLogP2.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.08
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(4,5-dichloro-6-oxo-1(6H)-pyridazinyl)propanoate
CID 366144
Ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanoate
CID 70449973
4,5-Dichloro-2-(2,2,2-trifluoroethoxymethyl)pyridazin-3-one
CID 106705714
4,5-Dichloro-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one
CID 114386423
4,5-Dichloro-2-(4,4,4-trifluorobutyl)pyridazin-3-one
CID 114386472
4,5-Dichloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 115584264
4,5-Dichloro-2-(3,3,3-trifluoropropyl)pyridazin-3-one
CID 115590087
4,5-Dichloro-2-(2,2-difluoroethyl)pyridazin-3-one
CID 115616647
4,5-Dichloro-2-(1-methoxybutyl)pyridazin-3-one
CID 168963015
4,5-Dichloro-2-(oxetan-3-ylmethyl)pyridazin-3-one
CID 177361694
4,5-Dichloro-2-(3-methoxypropyl)pyridazin-3(2H)-one
CID 52634722
4,5-Dichloro-2-[3-(2-methoxyethoxy)propyl]pyridazin-3-one
CID 103411697

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one (CID 115590557) is 4,5-dichloro-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one is O=c1c(Cl)c(Cl)cnn1CCCOCC(F)(F)F.
What is the InChIKey of 4,5-dichloro-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The InChIKey is VPGOMWYIQPTVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2F3N2O2/c10-6-4-15-16(8(17)7(6)11)2-1-3-18-5-9(12,13)14/h4H,1-3,5H2.
What are the key properties of 4,5-dichloro-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
4,5-dichloro-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one has a molecular weight of 305.08 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one is sourced from PubChem (CID 115590557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).