2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid

C11H12F4N2O2 — CID 112583365

IUPAC2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid
SMILESCCC(NCC(F)(F)F)(C(=O)O)c1ccc(F)cn1
InChIInChI=1S/C11H12F4N2O2/c1-2-10(9(18)19,17-6-11(13,14)15)8-4-3-7(12)5-16-8/h3-5,17H,2,6H2,1H3,(H,18,19)
InChIKeyRECNHZDWRMIKNJ-UHFFFAOYSA-N
MW280.22 g/mol
LogP2.06
Rot. Bonds5

About 2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid

2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid (PubChem CID 112583365) has the molecular formula C11H12F4N2O2 and a molecular weight of 280.22 g/mol. Its IUPAC name is 2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid
PubChem CID112583365
Molecular FormulaC11H12F4N2O2
Molecular Weight280.22 g/mol
Exact Mass280.08
IUPAC Name2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid
SMILESCCC(NCC(F)(F)F)(C(=O)O)c1ccc(F)cn1
InChIInChI=1S/C11H12F4N2O2/c1-2-10(9(18)19,17-6-11(13,14)15)8-4-3-7(12)5-16-8/h3-5,17H,2,6H2,1H3,(H,18,19)
InChIKeyRECNHZDWRMIKNJ-UHFFFAOYSA-N
XLogP2.06
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid?
The IUPAC name of 2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid (CID 112583365) is 2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid.
What is the SMILES notation for 2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid?
The canonical SMILES for 2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid is CCC(NCC(F)(F)F)(C(=O)O)c1ccc(F)cn1.
What is the InChIKey of 2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid?
The InChIKey is RECNHZDWRMIKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O2/c1-2-10(9(18)19,17-6-11(13,14)15)8-4-3-7(12)5-16-8/h3-5,17H,2,6H2,1H3,(H,18,19).
What are the key properties of 2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid?
2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid has a molecular weight of 280.22 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid is sourced from PubChem (CID 112583365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).