3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid

C8H10F3N3O3 — CID 79791168

IUPAC3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
SMILESCc1noc(CNC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O3/c1-4-13-5(17-14-4)3-12-7(2,6(15)16)8(9,10)11/h12H,3H2,1-2H3,(H,15,16)
InChIKeyCJKUWZXKQPELCS-UHFFFAOYSA-N
MW253.18 g/mol
LogP0.87
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid (PubChem CID 79791168) has the molecular formula C8H10F3N3O3 and a molecular weight of 253.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
PubChem CID79791168
Molecular FormulaC8H10F3N3O3
Molecular Weight253.18 g/mol
Exact Mass253.07
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
SMILESCc1noc(CNC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O3/c1-4-13-5(17-14-4)3-12-7(2,6(15)16)8(9,10)11/h12H,3H2,1-2H3,(H,15,16)
InChIKeyCJKUWZXKQPELCS-UHFFFAOYSA-N
XLogP0.87
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 50.87
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-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid (CID 79791168) is 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid is Cc1noc(CNC(C)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The InChIKey is CJKUWZXKQPELCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O3/c1-4-13-5(17-14-4)3-12-7(2,6(15)16)8(9,10)11/h12H,3H2,1-2H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid has a molecular weight of 253.18 g/mol, XLogP of 0.87, 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-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 79791168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).