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

C9H10F3IN2O2 — CID 114553399

IUPAC5-iodo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
SMILESO=c1cc(I)cnn1CCCOCC(F)(F)F
InChIInChI=1S/C9H10F3IN2O2/c10-9(11,12)6-17-3-1-2-15-8(16)4-7(13)5-14-15/h4-5H,1-3,6H2
InChIKeyDOXPIWITGQGESJ-UHFFFAOYSA-N
MW362.09 g/mol
LogP1.82
Rot. Bonds5

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

5-iodo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one (PubChem CID 114553399) has the molecular formula C9H10F3IN2O2 and a molecular weight of 362.09 g/mol. Its IUPAC name is 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
PubChem CID114553399
Molecular FormulaC9H10F3IN2O2
Molecular Weight362.09 g/mol
Exact Mass361.97
IUPAC Name5-iodo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
SMILESO=c1cc(I)cnn1CCCOCC(F)(F)F
InChIInChI=1S/C9H10F3IN2O2/c10-9(11,12)6-17-3-1-2-15-8(16)4-7(13)5-14-15/h4-5H,1-3,6H2
InChIKeyDOXPIWITGQGESJ-UHFFFAOYSA-N
XLogP1.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.09
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-Difluoroethyl)-5-iodopyridazin-3-one
CID 114553445
5-Iodo-2-(2,2,2-trifluoroethoxymethyl)pyridazin-3-one
CID 106705715
5-Iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one
CID 114553299
5-Iodo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114553308
5-Iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one
CID 114553552
5-Iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 114553648
5-Iodo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one
CID 114553723
2-(3-Fluoropropyl)-5-iodopyridazin-3-one
CID 114553726
5-Iodo-2-(2,2,3,3-tetrafluoropropyl)pyridazin-3-one
CID 130526690
5-Iodo-2-[3-(2-methoxyethoxy)propyl]pyridazin-3-one
CID 103411698
2-(3-Ethoxypropyl)-5-iodopyridazin-3-one
CID 114553355
5-Iodo-2-(3-methoxypropyl)pyridazin-3-one
CID 114553658

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The IUPAC name of 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one (CID 114553399) is 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The canonical SMILES for 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one is O=c1cc(I)cnn1CCCOCC(F)(F)F.
What is the InChIKey of 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The InChIKey is DOXPIWITGQGESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3IN2O2/c10-9(11,12)6-17-3-1-2-15-8(16)4-7(13)5-14-15/h4-5H,1-3,6H2.
What are the key properties of 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
5-iodo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one has a molecular weight of 362.09 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one is sourced from PubChem (CID 114553399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).