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

C8H8F3IN2O2 — CID 114553648

IUPAC5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
SMILESO=c1cc(I)cnn1CCOCC(F)(F)F
InChIInChI=1S/C8H8F3IN2O2/c9-8(10,11)5-16-2-1-14-7(15)3-6(12)4-13-14/h3-4H,1-2,5H2
InChIKeySRFVBVKMOKKGDS-UHFFFAOYSA-N
MW348.06 g/mol
LogP1.43
Rot. Bonds4

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

5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one (PubChem CID 114553648) has the molecular formula C8H8F3IN2O2 and a molecular weight of 348.06 g/mol. Its IUPAC name is 5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
PubChem CID114553648
Molecular FormulaC8H8F3IN2O2
Molecular Weight348.06 g/mol
Exact Mass347.96
IUPAC Name5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
SMILESO=c1cc(I)cnn1CCOCC(F)(F)F
InChIInChI=1S/C8H8F3IN2O2/c9-8(10,11)5-16-2-1-14-7(15)3-6(12)4-13-14/h3-4H,1-2,5H2
InChIKeySRFVBVKMOKKGDS-UHFFFAOYSA-N
XLogP1.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.06
LogP ≤ 51.43
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-(2,2,3,3,3-Pentafluoropropoxy)ethyl]pyridazin-3-one
CID 99844147
5-Iodo-2-(2,2,2-trifluoroethoxymethyl)pyridazin-3-one
CID 106705715
5-Iodo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 114553399
5-Iodo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one
CID 114553723
5-Iodo-2-[2-(3-methoxypropoxy)ethyl]pyridazin-3-one
CID 103182082
5-Iodo-2-[2-(2-methylpropoxy)ethyl]pyridazin-3-one
CID 106455795
5-Iodo-2-(2-propoxyethyl)pyridazin-3-one
CID 106455796
2-(2-Ethoxyethyl)-5-iodopyridazin-3-one
CID 114553305
2-[2-[2-(2-Butoxyethoxy)ethoxy]ethyl]-5-iodopyridazin-3-one
CID 114553363
5-Iodo-2-(2-morpholin-4-ylethyl)pyridazin-3-one
CID 114553393
5-Iodo-2-(1-methoxypropan-2-yl)pyridazin-3-one
CID 114553408
5-Iodo-2-(2-propan-2-yloxyethyl)pyridazin-3-one
CID 114553434

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The IUPAC name of 5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one (CID 114553648) is 5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The canonical SMILES for 5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one is O=c1cc(I)cnn1CCOCC(F)(F)F.
What is the InChIKey of 5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The InChIKey is SRFVBVKMOKKGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3IN2O2/c9-8(10,11)5-16-2-1-14-7(15)3-6(12)4-13-14/h3-4H,1-2,5H2.
What are the key properties of 5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one has a molecular weight of 348.06 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one is sourced from PubChem (CID 114553648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).