1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone

C₉H₈F₄N₂O — CID 116588590

About 1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone

1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone (PubChem CID 116588590) has the molecular formula C₉H₈F₄N₂O and a molecular weight of 236.17 g/mol. Its IUPAC name is 1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone.

Molecular Properties

• Compound Name: 1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone
• PubChem CID: 116588590
• Molecular Formula: C₉H₈F₄N₂O
• Molecular Weight: 236.17 g/mol
• Exact Mass: 236.06
• IUPAC Name: 1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone
• SMILES: O=C(CNCC(F)(F)F)c1ccncc1F
• InChI: InChI=1S/C9H8F4N2O/c10-7-3-14-2-1-6(7)8(16)4-15-5-9(11,12)13/h1-3,15H,4-5H2
• InChIKey: YXHUBXJHTOEPPF-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	236.17
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone?

The IUPAC name of 1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone (CID 116588590) is 1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone.

What is the SMILES notation for 1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone?

The canonical SMILES for 1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone is O=C(CNCC(F)(F)F)c1ccncc1F.

What is the InChIKey of 1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone?

The InChIKey is YXHUBXJHTOEPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N2O/c10-7-3-14-2-1-6(7)8(16)4-15-5-9(11,12)13/h1-3,15H,4-5H2.

What are the key properties of 1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone?

1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone has a molecular weight of 236.17 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone is sourced from PubChem (CID 116588590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 116588590 — identifiers, structure, computed properties (public domain)

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