2-(2,2,3,3-tetrafluoropropylamino)-1,3-benzoxazole-6-carboxylic acid

C11H8F4N2O3 — CID 106293288

IUPAC2-(2,2,3,3-tetrafluoropropylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NCC(F)(F)C(F)F)oc2c1
InChIInChI=1S/C11H8F4N2O3/c12-9(13)11(14,15)4-16-10-17-6-2-1-5(8(18)19)3-7(6)20-10/h1-3,9H,4H2,(H,16,17)(H,18,19)
InChIKeyGLKATEDRQHWAEJ-UHFFFAOYSA-N
MW292.19 g/mol
LogP2.84
Rot. Bonds5

About 2-(2,2,3,3-tetrafluoropropylamino)-1,3-benzoxazole-6-carboxylic acid

2-(2,2,3,3-tetrafluoropropylamino)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 106293288) has the molecular formula C11H8F4N2O3 and a molecular weight of 292.19 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoropropylamino)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoropropylamino)-1,3-benzoxazole-6-carboxylic acid
PubChem CID106293288
Molecular FormulaC11H8F4N2O3
Molecular Weight292.19 g/mol
Exact Mass292.05
IUPAC Name2-(2,2,3,3-tetrafluoropropylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NCC(F)(F)C(F)F)oc2c1
InChIInChI=1S/C11H8F4N2O3/c12-9(13)11(14,15)4-16-10-17-6-2-1-5(8(18)19)3-7(6)20-10/h1-3,9H,4H2,(H,16,17)(H,18,19)
InChIKeyGLKATEDRQHWAEJ-UHFFFAOYSA-N
XLogP2.84
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetrafluoropropylamino)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(2,2,3,3-tetrafluoropropylamino)-1,3-benzoxazole-6-carboxylic acid (CID 106293288) is 2-(2,2,3,3-tetrafluoropropylamino)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoropropylamino)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(2,2,3,3-tetrafluoropropylamino)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(NCC(F)(F)C(F)F)oc2c1.
What is the InChIKey of 2-(2,2,3,3-tetrafluoropropylamino)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is GLKATEDRQHWAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N2O3/c12-9(13)11(14,15)4-16-10-17-6-2-1-5(8(18)19)3-7(6)20-10/h1-3,9H,4H2,(H,16,17)(H,18,19).
What are the key properties of 2-(2,2,3,3-tetrafluoropropylamino)-1,3-benzoxazole-6-carboxylic acid?
2-(2,2,3,3-tetrafluoropropylamino)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 292.19 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetrafluoropropylamino)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 106293288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).