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

C7H8F3N3O3 — CID 106401744

IUPAC3,3,3-trifluoro-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCc1ncon1)C(F)(F)F
InChIInChI=1S/C7H8F3N3O3/c8-7(9,10)4(6(14)15)1-11-2-5-12-3-16-13-5/h3-4,11H,1-2H2,(H,14,15)
InChIKeyMGODPGKCZDLINF-UHFFFAOYSA-N
MW239.15 g/mol
LogP0.42
Rot. Bonds5

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

3,3,3-trifluoro-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanoic acid (PubChem CID 106401744) has the molecular formula C7H8F3N3O3 and a molecular weight of 239.15 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanoic acid
PubChem CID106401744
Molecular FormulaC7H8F3N3O3
Molecular Weight239.15 g/mol
Exact Mass239.05
IUPAC Name3,3,3-trifluoro-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCc1ncon1)C(F)(F)F
InChIInChI=1S/C7H8F3N3O3/c8-7(9,10)4(6(14)15)1-11-2-5-12-3-16-13-5/h3-4,11H,1-2H2,(H,14,15)
InChIKeyMGODPGKCZDLINF-UHFFFAOYSA-N
XLogP0.42
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Azetidin-3-yl)-1,2,4-oxadiazole; trifluoroacetic acid
CID 137951991
3,3,3-Trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid
CID 79790342
3,3,3-Trifluoro-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]propanoic acid
CID 106401625
3,3,3-Trifluoro-2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]propanoic acid
CID 106402008
3,3,3-trifluoro-N'-hydroxy-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanimidamide
CID 114183947
2,2-Difluoro-3-{[(1,2,4-oxadiazol-3-yl)methyl]amino}propanoic acid
CID 165789001
3-(1,2,4-Oxadiazol-3-ylmethylamino)propanoic acid
CID 43466754
4-(1,2,4-Oxadiazol-3-ylmethylamino)butanoic acid
CID 43473392
3-[Methyl(1,2,4-oxadiazol-3-ylmethyl)amino]propanoic acid
CID 60987332
2-Methyl-3-[methyl(1,2,4-oxadiazol-3-ylmethyl)amino]propanoic acid
CID 61599660
3-[Ethyl(1,2,4-oxadiazol-3-ylmethyl)amino]-2-methylpropanoic acid
CID 62853157
1-(1,2,4-Oxadiazol-3-ylmethyl)azetidine-3-carboxylic acid
CID 64260339

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanoic acid (CID 106401744) is 3,3,3-trifluoro-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanoic acid is O=C(O)C(CNCc1ncon1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanoic acid?
The InChIKey is MGODPGKCZDLINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O3/c8-7(9,10)4(6(14)15)1-11-2-5-12-3-16-13-5/h3-4,11H,1-2H2,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanoic acid has a molecular weight of 239.15 g/mol, XLogP of 0.42, 5 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-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanoic acid is sourced from PubChem (CID 106401744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).