2-(4-iodo-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

C8H7F3IN3O2 — CID 114553558

IUPAC2-(4-iodo-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cn1ncc(I)cc1=O)NCC(F)(F)F
InChIInChI=1S/C8H7F3IN3O2/c9-8(10,11)4-13-6(16)3-15-7(17)1-5(12)2-14-15/h1-2H,3-4H2,(H,13,16)
InChIKeyFCOMNONBTDUXFX-UHFFFAOYSA-N
MW361.06 g/mol
LogP0.53
Rot. Bonds3

About 2-(4-iodo-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(4-iodo-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 114553558) has the molecular formula C8H7F3IN3O2 and a molecular weight of 361.06 g/mol. Its IUPAC name is 2-(4-iodo-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(4-iodo-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID114553558
Molecular FormulaC8H7F3IN3O2
Molecular Weight361.06 g/mol
Exact Mass360.95
IUPAC Name2-(4-iodo-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cn1ncc(I)cc1=O)NCC(F)(F)F
InChIInChI=1S/C8H7F3IN3O2/c9-8(10,11)4-13-6(16)3-15-7(17)1-5(12)2-14-15/h1-2H,3-4H2,(H,13,16)
InChIKeyFCOMNONBTDUXFX-UHFFFAOYSA-N
XLogP0.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.06
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(4-iodo-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 114553558) is 2-(4-iodo-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(4-iodo-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(4-iodo-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is O=C(Cn1ncc(I)cc1=O)NCC(F)(F)F.
What is the InChIKey of 2-(4-iodo-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is FCOMNONBTDUXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3IN3O2/c9-8(10,11)4-13-6(16)3-15-7(17)1-5(12)2-14-15/h1-2H,3-4H2,(H,13,16).
What are the key properties of 2-(4-iodo-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(4-iodo-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 361.06 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 114553558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).