3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid

C7H8F3N3O3 — CID 79790342

IUPAC3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid
SMILESCC(NCc1ncon1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H8F3N3O3/c1-6(5(14)15,7(8,9)10)12-2-4-11-3-16-13-4/h3,12H,2H2,1H3,(H,14,15)
InChIKeyFXKNFURUNIEKPA-UHFFFAOYSA-N
MW239.15 g/mol
LogP0.56
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid (PubChem CID 79790342) has the molecular formula C7H8F3N3O3 and a molecular weight of 239.15 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid
PubChem CID79790342
Molecular FormulaC7H8F3N3O3
Molecular Weight239.15 g/mol
Exact Mass239.05
IUPAC Name3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid
SMILESCC(NCc1ncon1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H8F3N3O3/c1-6(5(14)15,7(8,9)10)12-2-4-11-3-16-13-4/h3,12H,2H2,1H3,(H,14,15)
InChIKeyFXKNFURUNIEKPA-UHFFFAOYSA-N
XLogP0.56
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid (CID 79790342) is 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid is CC(NCc1ncon1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid?
The InChIKey is FXKNFURUNIEKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O3/c1-6(5(14)15,7(8,9)10)12-2-4-11-3-16-13-4/h3,12H,2H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid has a molecular weight of 239.15 g/mol, XLogP of 0.56, 4 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-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid is sourced from PubChem (CID 79790342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).