3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid

C12H11ClF3NO3 — CID 146380756

IUPAC3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(COc2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C12H11ClF3NO3/c13-9-3-8(12(14,15)16)1-2-10(9)20-6-7-4-17(5-7)11(18)19/h1-3,7H,4-6H2,(H,18,19)
InChIKeyRECDXPQSEGTQDO-UHFFFAOYSA-N
MW309.67 g/mol
LogP3.35
Rot. Bonds3

About 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid

3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid (PubChem CID 146380756) has the molecular formula C12H11ClF3NO3 and a molecular weight of 309.67 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid
PubChem CID146380756
Molecular FormulaC12H11ClF3NO3
Molecular Weight309.67 g/mol
Exact Mass309.04
IUPAC Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(COc2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C12H11ClF3NO3/c13-9-3-8(12(14,15)16)1-2-10(9)20-6-7-4-17(5-7)11(18)19/h1-3,7H,4-6H2,(H,18,19)
InChIKeyRECDXPQSEGTQDO-UHFFFAOYSA-N
XLogP3.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]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-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid (CID 146380756) is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid is O=C(O)N1CC(COc2ccc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid?
The InChIKey is RECDXPQSEGTQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO3/c13-9-3-8(12(14,15)16)1-2-10(9)20-6-7-4-17(5-7)11(18)19/h1-3,7H,4-6H2,(H,18,19).
What are the key properties of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid?
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid has a molecular weight of 309.67 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 146380756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).