5-iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one

C8H8F3IN2O — CID 114553552

IUPAC5-iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one
SMILESO=c1cc(I)cnn1CCCC(F)(F)F
InChIInChI=1S/C8H8F3IN2O/c9-8(10,11)2-1-3-14-7(15)4-6(12)5-13-14/h4-5H,1-3H2
InChIKeyKVGZERIJYLJDTD-UHFFFAOYSA-N
MW332.06 g/mol
LogP2.19
Rot. Bonds3

About 5-iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one

5-iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one (PubChem CID 114553552) has the molecular formula C8H8F3IN2O and a molecular weight of 332.06 g/mol. Its IUPAC name is 5-iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one
PubChem CID114553552
Molecular FormulaC8H8F3IN2O
Molecular Weight332.06 g/mol
Exact Mass331.96
IUPAC Name5-iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one
SMILESO=c1cc(I)cnn1CCCC(F)(F)F
InChIInChI=1S/C8H8F3IN2O/c9-8(10,11)2-1-3-14-7(15)4-6(12)5-13-14/h4-5H,1-3H2
InChIKeyKVGZERIJYLJDTD-UHFFFAOYSA-N
XLogP2.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.06
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-Difluoroethyl)-5-iodopyridazin-3-one
CID 114553445
2-(4,4,4-Trifluorobutyl)pyridazin-3-one
CID 144132334
5-Iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one
CID 114553299
5-Iodo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114553308
2-(Difluoromethyl)-5-iodopyridazin-3-one
CID 114553367
5-Iodo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 114553399
2-(2-Fluoroethyl)-5-iodopyridazin-3-one
CID 114553694
2-(3-Fluoropropyl)-5-iodopyridazin-3-one
CID 114553726
5-Iodo-2-(2,2,3,3-tetrafluoropropyl)pyridazin-3-one
CID 130526690
2-(2-Fluorobutyl)pyridazin-3-one
CID 130621297
2-(3-Fluorobutyl)-5-methylpyridazin-3-one
CID 131183205
2-(2,2-Difluoroethyl)-5-methylpyridazin-3-one;ethane
CID 169135440

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one?
The IUPAC name of 5-iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one (CID 114553552) is 5-iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one?
The canonical SMILES for 5-iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one is O=c1cc(I)cnn1CCCC(F)(F)F.
What is the InChIKey of 5-iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one?
The InChIKey is KVGZERIJYLJDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3IN2O/c9-8(10,11)2-1-3-14-7(15)4-6(12)5-13-14/h4-5H,1-3H2.
What are the key properties of 5-iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one?
5-iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one has a molecular weight of 332.06 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one is sourced from PubChem (CID 114553552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).