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

C9H8F4N2O — CID 116588590

IUPAC1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESO=C(CNCC(F)(F)F)c1ccncc1F
InChIInChI=1S/C9H8F4N2O/c10-7-3-14-2-1-6(7)8(16)4-15-5-9(11,12)13/h1-3,15H,4-5H2
InChIKeyYXHUBXJHTOEPPF-UHFFFAOYSA-N
MW236.17 g/mol
LogP1.56
Rot. Bonds4

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 Name1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone
PubChem CID116588590
Molecular FormulaC9H8F4N2O
Molecular Weight236.17 g/mol
Exact Mass236.06
IUPAC Name1-(3-fluoro-4-pyridinyl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESO=C(CNCC(F)(F)F)c1ccncc1F
InChIInChI=1S/C9H8F4N2O/c10-7-3-14-2-1-6(7)8(16)4-15-5-9(11,12)13/h1-3,15H,4-5H2
InChIKeyYXHUBXJHTOEPPF-UHFFFAOYSA-N
XLogP1.56
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.17
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).