3-(Trifluoromethoxy)azetidine-1-carboxylic acid

C5H6F3NO3 — CID 146453205

IUPAC3-(trifluoromethoxy)azetidine-1-carboxylic acid
SMILESC1C(CN1C(=O)O)OC(F)(F)F
InChIInChI=1S/C5H6F3NO3/c6-5(7,8)12-3-1-9(2-3)4(10)11/h3H,1-2H2,(H,10,11)
InChIKeyADLJDMJYALACIM-UHFFFAOYSA-N
MW185.10 g/mol
LogP0.70
Rot. Bonds1

About 3-(Trifluoromethoxy)azetidine-1-carboxylic acid

3-(Trifluoromethoxy)azetidine-1-carboxylic acid (PubChem CID 146453205) has the molecular formula C5H6F3NO3 and a molecular weight of 185.10 g/mol. Its IUPAC name is 3-(trifluoromethoxy)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(Trifluoromethoxy)azetidine-1-carboxylic acid
PubChem CID146453205
Molecular FormulaC5H6F3NO3
Molecular Weight185.10 g/mol
Exact Mass185.03
IUPAC Name3-(trifluoromethoxy)azetidine-1-carboxylic acid
SMILESC1C(CN1C(=O)O)OC(F)(F)F
InChIInChI=1S/C5H6F3NO3/c6-5(7,8)12-3-1-9(2-3)4(10)11/h3H,1-2H2,(H,10,11)
InChIKeyADLJDMJYALACIM-UHFFFAOYSA-N
XLogP0.70
TPSA49.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity187

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.10
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)azetidine-1-carboxylic acid
CID 87462257
3-(2,2,2-Trifluoroethoxy)azetidine-1-carboxylic acid
CID 89407431
3-(2,2-Difluoroethoxy)azetidine-1-carboxylic acid
CID 118510254
3-(Difluoromethoxy)azetidine-1-carbonyl iodide
CID 122485646
Propan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate
CID 123161717
3-(Difluoromethoxy)azetidine-1-carbaldehyde
CID 130917133
3-(2-Fluoroethoxy)azetidine-1-carboxylic acid
CID 142766696
3-(Difluoromethoxy)azetidine-1-carboxylic acid
CID 154490832
3-(Trifluoromethoxy)azetidine-1-carbaldehyde
CID 172722949
3-(Difluoromethoxy)azetidine-1-carboxylate
CID 154490831
Fluoro 3-hydroxyazetidine-1-carboxylate
CID 156858449
Sodium;hydride;2-methylpropane;3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylic acid
CID 158091035

Frequently Asked Questions

What is the IUPAC name of 3-(Trifluoromethoxy)azetidine-1-carboxylic acid?
The IUPAC name of 3-(Trifluoromethoxy)azetidine-1-carboxylic acid (CID 146453205) is 3-(trifluoromethoxy)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(Trifluoromethoxy)azetidine-1-carboxylic acid?
The canonical SMILES for 3-(Trifluoromethoxy)azetidine-1-carboxylic acid is C1C(CN1C(=O)O)OC(F)(F)F.
What is the InChIKey of 3-(Trifluoromethoxy)azetidine-1-carboxylic acid?
The InChIKey is ADLJDMJYALACIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO3/c6-5(7,8)12-3-1-9(2-3)4(10)11/h3H,1-2H2,(H,10,11).
What are the key properties of 3-(Trifluoromethoxy)azetidine-1-carboxylic acid?
3-(Trifluoromethoxy)azetidine-1-carboxylic acid has a molecular weight of 185.10 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(Trifluoromethoxy)azetidine-1-carboxylic acid is sourced from PubChem (CID 146453205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).