5-iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one

C7H6F3IN2O — CID 114553299

IUPAC5-iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one
SMILESO=c1cc(I)cnn1CCC(F)(F)F
InChIInChI=1S/C7H6F3IN2O/c8-7(9,10)1-2-13-6(14)3-5(11)4-12-13/h3-4H,1-2H2
InChIKeyMINBFALYXVZJPU-UHFFFAOYSA-N
MW318.04 g/mol
LogP1.80
Rot. Bonds2

About 5-iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one

5-iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one (PubChem CID 114553299) has the molecular formula C7H6F3IN2O and a molecular weight of 318.04 g/mol. Its IUPAC name is 5-iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one
PubChem CID114553299
Molecular FormulaC7H6F3IN2O
Molecular Weight318.04 g/mol
Exact Mass317.95
IUPAC Name5-iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one
SMILESO=c1cc(I)cnn1CCC(F)(F)F
InChIInChI=1S/C7H6F3IN2O/c8-7(9,10)1-2-13-6(14)3-5(11)4-12-13/h3-4H,1-2H2
InChIKeyMINBFALYXVZJPU-UHFFFAOYSA-N
XLogP1.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.04
LogP ≤ 51.80
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

5-Iodo-2-methyl-2,3-dihydropyridazin-3-one
CID 11230092
2-(2,2,2-Trifluoroethyl)-2,3-dihydropyridazin-3-one
CID 91321894
2-(2,2-Difluoroethyl)-5-iodopyridazin-3-one
CID 114553445
2-(1,2,2-Trifluoroethyl)pyridazin-3-one
CID 174406516
2-(2,2,2-Trifluoroethyl)pyridazin-3-one;hydrochloride
CID 176084472
5-Iodo-2-(2,2,2-trifluoroethoxymethyl)pyridazin-3-one
CID 106705715
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
5-Iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one
CID 114553552
5-Iodo-2-[2-(trifluoromethylsulfanyl)ethyl]pyridazin-3-one
CID 114553593
2-(2-Fluoroethyl)-5-iodopyridazin-3-one
CID 114553694

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one?
The IUPAC name of 5-iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one (CID 114553299) is 5-iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one?
The canonical SMILES for 5-iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one is O=c1cc(I)cnn1CCC(F)(F)F.
What is the InChIKey of 5-iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one?
The InChIKey is MINBFALYXVZJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3IN2O/c8-7(9,10)1-2-13-6(14)3-5(11)4-12-13/h3-4H,1-2H2.
What are the key properties of 5-iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one?
5-iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one has a molecular weight of 318.04 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(3,3,3-trifluoropropyl)pyridazin-3-one is sourced from PubChem (CID 114553299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).