2-fluoro-2-(2,2,2-trifluoroethylamino)-1H-pyridine-3-carboxylic acid

C8H8F4N2O2 — CID 90092905

IUPAC2-fluoro-2-(2,2,2-trifluoroethylamino)-1H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CNC1(F)NCC(F)(F)F
InChIInChI=1S/C8H8F4N2O2/c9-7(10,11)4-14-8(12)5(6(15)16)2-1-3-13-8/h1-3,13-14H,4H2,(H,15,16)
InChIKeyACUATZPGUNUHRS-UHFFFAOYSA-N
MW240.16 g/mol
LogP0.89
Rot. Bonds3

About 2-fluoro-2-(2,2,2-trifluoroethylamino)-1H-pyridine-3-carboxylic acid

2-fluoro-2-(2,2,2-trifluoroethylamino)-1H-pyridine-3-carboxylic acid (PubChem CID 90092905) has the molecular formula C8H8F4N2O2 and a molecular weight of 240.16 g/mol. Its IUPAC name is 2-fluoro-2-(2,2,2-trifluoroethylamino)-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-2-(2,2,2-trifluoroethylamino)-1H-pyridine-3-carboxylic acid
PubChem CID90092905
Molecular FormulaC8H8F4N2O2
Molecular Weight240.16 g/mol
Exact Mass240.05
IUPAC Name2-fluoro-2-(2,2,2-trifluoroethylamino)-1H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CNC1(F)NCC(F)(F)F
InChIInChI=1S/C8H8F4N2O2/c9-7(10,11)4-14-8(12)5(6(15)16)2-1-3-13-8/h1-3,13-14H,4H2,(H,15,16)
InChIKeyACUATZPGUNUHRS-UHFFFAOYSA-N
XLogP0.89
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.16
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(2,2,2-trifluoroethylamino)-1H-pyridine-3-carboxylic acid?
The IUPAC name of 2-fluoro-2-(2,2,2-trifluoroethylamino)-1H-pyridine-3-carboxylic acid (CID 90092905) is 2-fluoro-2-(2,2,2-trifluoroethylamino)-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-fluoro-2-(2,2,2-trifluoroethylamino)-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-fluoro-2-(2,2,2-trifluoroethylamino)-1H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CNC1(F)NCC(F)(F)F.
What is the InChIKey of 2-fluoro-2-(2,2,2-trifluoroethylamino)-1H-pyridine-3-carboxylic acid?
The InChIKey is ACUATZPGUNUHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4N2O2/c9-7(10,11)4-14-8(12)5(6(15)16)2-1-3-13-8/h1-3,13-14H,4H2,(H,15,16).
What are the key properties of 2-fluoro-2-(2,2,2-trifluoroethylamino)-1H-pyridine-3-carboxylic acid?
2-fluoro-2-(2,2,2-trifluoroethylamino)-1H-pyridine-3-carboxylic acid has a molecular weight of 240.16 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(2,2,2-trifluoroethylamino)-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 90092905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).