3,3,3-trifluoro-2-methyl-2-[[2-(triazol-1-yl)acetyl]amino]propanoic acid

C8H9F3N4O3 — CID 113291691

IUPAC3,3,3-trifluoro-2-methyl-2-[[2-(triazol-1-yl)acetyl]amino]propanoic acid
SMILESCC(NC(=O)Cn1ccnn1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N4O3/c1-7(6(17)18,8(9,10)11)13-5(16)4-15-3-2-12-14-15/h2-3H,4H2,1H3,(H,13,16)(H,17,18)
InChIKeyCNNMBXFPCNYFDH-UHFFFAOYSA-N
MW266.18 g/mol
LogP-0.20
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[[2-(triazol-1-yl)acetyl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[2-(triazol-1-yl)acetyl]amino]propanoic acid (PubChem CID 113291691) has the molecular formula C8H9F3N4O3 and a molecular weight of 266.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[2-(triazol-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[2-(triazol-1-yl)acetyl]amino]propanoic acid
PubChem CID113291691
Molecular FormulaC8H9F3N4O3
Molecular Weight266.18 g/mol
Exact Mass266.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[2-(triazol-1-yl)acetyl]amino]propanoic acid
SMILESCC(NC(=O)Cn1ccnn1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N4O3/c1-7(6(17)18,8(9,10)11)13-5(16)4-15-3-2-12-14-15/h2-3H,4H2,1H3,(H,13,16)(H,17,18)
InChIKeyCNNMBXFPCNYFDH-UHFFFAOYSA-N
XLogP-0.20
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 5-0.20
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-[[2-(triazol-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-(triazol-1-yl)acetyl]amino]propanoic acid (CID 113291691) is 3,3,3-trifluoro-2-methyl-2-[[2-(triazol-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[2-(triazol-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[2-(triazol-1-yl)acetyl]amino]propanoic acid is CC(NC(=O)Cn1ccnn1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[2-(triazol-1-yl)acetyl]amino]propanoic acid?
The InChIKey is CNNMBXFPCNYFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O3/c1-7(6(17)18,8(9,10)11)13-5(16)4-15-3-2-12-14-15/h2-3H,4H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[2-(triazol-1-yl)acetyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[2-(triazol-1-yl)acetyl]amino]propanoic acid has a molecular weight of 266.18 g/mol, XLogP of -0.20, 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-[[2-(triazol-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 113291691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).