3,3,3-trifluoro-2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]propanoic acid

C8H10F3N3O3 — CID 106402008

IUPAC3,3,3-trifluoro-2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]propanoic acid
SMILESO=C(O)C(CNCCc1ncon1)C(F)(F)F
InChIInChI=1S/C8H10F3N3O3/c9-8(10,11)5(7(15)16)3-12-2-1-6-13-4-17-14-6/h4-5,12H,1-3H2,(H,15,16)
InChIKeyQOCRCCTUUDKTMT-UHFFFAOYSA-N
MW253.18 g/mol
LogP0.46
Rot. Bonds6

About 3,3,3-trifluoro-2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]propanoic acid

3,3,3-trifluoro-2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]propanoic acid (PubChem CID 106402008) has the molecular formula C8H10F3N3O3 and a molecular weight of 253.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]propanoic acid
PubChem CID106402008
Molecular FormulaC8H10F3N3O3
Molecular Weight253.18 g/mol
Exact Mass253.07
IUPAC Name3,3,3-trifluoro-2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]propanoic acid
SMILESO=C(O)C(CNCCc1ncon1)C(F)(F)F
InChIInChI=1S/C8H10F3N3O3/c9-8(10,11)5(7(15)16)3-12-2-1-6-13-4-17-14-6/h4-5,12H,1-3H2,(H,15,16)
InChIKeyQOCRCCTUUDKTMT-UHFFFAOYSA-N
XLogP0.46
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3,3,3-trifluoro-2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]propanoic acid (CID 106402008) is 3,3,3-trifluoro-2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]propanoic acid is O=C(O)C(CNCCc1ncon1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]propanoic acid?
The InChIKey is QOCRCCTUUDKTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O3/c9-8(10,11)5(7(15)16)3-12-2-1-6-13-4-17-14-6/h4-5,12H,1-3H2,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]propanoic acid has a molecular weight of 253.18 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]propanoic acid is sourced from PubChem (CID 106402008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).