5-[2-(2,2,2-trifluoroethoxy)ethylamino]furan-2-carboxylic acid

C9H10F3NO4 — CID 55261471

IUPAC5-[2-(2,2,2-trifluoroethoxy)ethylamino]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(NCCOCC(F)(F)F)o1
InChIInChI=1S/C9H10F3NO4/c10-9(11,12)5-16-4-3-13-7-2-1-6(17-7)8(14)15/h1-2,13H,3-5H2,(H,14,15)
InChIKeySLYLZEVKZVBKKH-UHFFFAOYSA-N
MW253.18 g/mol
LogP1.97
Rot. Bonds6

About 5-[2-(2,2,2-trifluoroethoxy)ethylamino]furan-2-carboxylic acid

5-[2-(2,2,2-trifluoroethoxy)ethylamino]furan-2-carboxylic acid (PubChem CID 55261471) has the molecular formula C9H10F3NO4 and a molecular weight of 253.18 g/mol. Its IUPAC name is 5-[2-(2,2,2-trifluoroethoxy)ethylamino]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2,2,2-trifluoroethoxy)ethylamino]furan-2-carboxylic acid
PubChem CID55261471
Molecular FormulaC9H10F3NO4
Molecular Weight253.18 g/mol
Exact Mass253.06
IUPAC Name5-[2-(2,2,2-trifluoroethoxy)ethylamino]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(NCCOCC(F)(F)F)o1
InChIInChI=1S/C9H10F3NO4/c10-9(11,12)5-16-4-3-13-7-2-1-6(17-7)8(14)15/h1-2,13H,3-5H2,(H,14,15)
InChIKeySLYLZEVKZVBKKH-UHFFFAOYSA-N
XLogP1.97
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2,2-trifluoroethoxy)ethylamino]furan-2-carboxylic acid?
The IUPAC name of 5-[2-(2,2,2-trifluoroethoxy)ethylamino]furan-2-carboxylic acid (CID 55261471) is 5-[2-(2,2,2-trifluoroethoxy)ethylamino]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-(2,2,2-trifluoroethoxy)ethylamino]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-(2,2,2-trifluoroethoxy)ethylamino]furan-2-carboxylic acid is O=C(O)c1ccc(NCCOCC(F)(F)F)o1.
What is the InChIKey of 5-[2-(2,2,2-trifluoroethoxy)ethylamino]furan-2-carboxylic acid?
The InChIKey is SLYLZEVKZVBKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO4/c10-9(11,12)5-16-4-3-13-7-2-1-6(17-7)8(14)15/h1-2,13H,3-5H2,(H,14,15).
What are the key properties of 5-[2-(2,2,2-trifluoroethoxy)ethylamino]furan-2-carboxylic acid?
5-[2-(2,2,2-trifluoroethoxy)ethylamino]furan-2-carboxylic acid has a molecular weight of 253.18 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2,2-trifluoroethoxy)ethylamino]furan-2-carboxylic acid is sourced from PubChem (CID 55261471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).