A1IBX

6-[2,2,2-tris(fluoranyl)ethoxy]pyridine-3-carbothioamide

Created:	2024-05-20
Last modified:	2025-05-28

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1 entries where A1IBX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	22
Chiral Atom Count	0
Bond Count	22
Aromatic Bond Count	6

2D diagram of A1IBX

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Chemical Component Summary
Name	6-[2,2,2-tris(fluoranyl)ethoxy]pyridine-3-carbothioamide
Systematic Name (OpenEye OEToolkits)	6-[2,2,2-tris(fluoranyl)ethoxy]pyridine-3-carbothioamide
Formula	C₈ H₇ F₃ N₂ O S
Molecular Weight	236.214
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC(=S)c1ccc(OCC(F)(F)F)nc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ncc1C(=S)N)OCC(F)(F)F
Canonical SMILES	CACTVS	3.385	NC(=S)c1ccc(OCC(F)(F)F)nc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ncc1C(=S)N)OCC(F)(F)F
InChI	InChI	1.06	InChI=1S/C8H7F3N2OS/c9-8(10,11)4-14-6-2-1-5(3-13-6)7(12)15/h1-3H,4H2,(H2,12,15)
InChIKey	InChI	1.06	BZHZAGDMGSMJNO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2777127
ChEBI	CHEBI:195110

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