3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid

C10H8F3NO3 — CID 134521557

IUPAC3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(Oc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C10H8F3NO3/c11-7-1-5(2-8(12)9(7)13)17-6-3-14(4-6)10(15)16/h1-2,6H,3-4H2,(H,15,16)
InChIKeyGWKFXPYKAPGTGX-UHFFFAOYSA-N
MW247.17 g/mol
LogP1.84
Rot. Bonds2

About 3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid

3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid (PubChem CID 134521557) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid
PubChem CID134521557
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(Oc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C10H8F3NO3/c11-7-1-5(2-8(12)9(7)13)17-6-3-14(4-6)10(15)16/h1-2,6H,3-4H2,(H,15,16)
InChIKeyGWKFXPYKAPGTGX-UHFFFAOYSA-N
XLogP1.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid?
The IUPAC name of 3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid (CID 134521557) is 3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid?
The canonical SMILES for 3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid is O=C(O)N1CC(Oc2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid?
The InChIKey is GWKFXPYKAPGTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c11-7-1-5(2-8(12)9(7)13)17-6-3-14(4-6)10(15)16/h1-2,6H,3-4H2,(H,15,16).
What are the key properties of 3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid?
3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid has a molecular weight of 247.17 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid is sourced from PubChem (CID 134521557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).