1-(trifluoromethyl)azetidine-2-carboxylic acid

C5H6F3NO2 — CID 122442203

IUPAC1-(trifluoromethyl)azetidine-2-carboxylic acid
SMILESO=C(O)C1CCN1C(F)(F)F
InChIInChI=1S/C5H6F3NO2/c6-5(7,8)9-2-1-3(9)4(10)11/h3H,1-2H2,(H,10,11)
InChIKeyUDGPDUUQTKFXJU-UHFFFAOYSA-N
MW169.10 g/mol
LogP0.67
Rot. Bonds1

About 1-(trifluoromethyl)azetidine-2-carboxylic acid

1-(trifluoromethyl)azetidine-2-carboxylic acid (PubChem CID 122442203) has the molecular formula C5H6F3NO2 and a molecular weight of 169.10 g/mol. Its IUPAC name is 1-(trifluoromethyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(trifluoromethyl)azetidine-2-carboxylic acid
PubChem CID122442203
Molecular FormulaC5H6F3NO2
Molecular Weight169.10 g/mol
Exact Mass169.04
IUPAC Name1-(trifluoromethyl)azetidine-2-carboxylic acid
SMILESO=C(O)C1CCN1C(F)(F)F
InChIInChI=1S/C5H6F3NO2/c6-5(7,8)9-2-1-3(9)4(10)11/h3H,1-2H2,(H,10,11)
InChIKeyUDGPDUUQTKFXJU-UHFFFAOYSA-N
XLogP0.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.10
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)azetidine-2-carboxylic acid?
The IUPAC name of 1-(trifluoromethyl)azetidine-2-carboxylic acid (CID 122442203) is 1-(trifluoromethyl)azetidine-2-carboxylic acid.
What is the SMILES notation for 1-(trifluoromethyl)azetidine-2-carboxylic acid?
The canonical SMILES for 1-(trifluoromethyl)azetidine-2-carboxylic acid is O=C(O)C1CCN1C(F)(F)F.
What is the InChIKey of 1-(trifluoromethyl)azetidine-2-carboxylic acid?
The InChIKey is UDGPDUUQTKFXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO2/c6-5(7,8)9-2-1-3(9)4(10)11/h3H,1-2H2,(H,10,11).
What are the key properties of 1-(trifluoromethyl)azetidine-2-carboxylic acid?
1-(trifluoromethyl)azetidine-2-carboxylic acid has a molecular weight of 169.10 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 122442203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).