3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylic acid

C10H8F3NO3 — CID 134521650

IUPAC3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(Oc2c(F)ccc(F)c2F)C1
InChIInChI=1S/C10H8F3NO3/c11-6-1-2-7(12)9(8(6)13)17-5-3-14(4-5)10(15)16/h1-2,5H,3-4H2,(H,15,16)
InChIKeyYMIUCYQFAYXAEY-UHFFFAOYSA-N
MW247.17 g/mol
LogP1.84
Rot. Bonds2

About 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylic acid

3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylic acid (PubChem CID 134521650) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylic acid
PubChem CID134521650
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(Oc2c(F)ccc(F)c2F)C1
InChIInChI=1S/C10H8F3NO3/c11-6-1-2-7(12)9(8(6)13)17-5-3-14(4-5)10(15)16/h1-2,5H,3-4H2,(H,15,16)
InChIKeyYMIUCYQFAYXAEY-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_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylate
CID 24902667
3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid
CID 134521557
2-cyclobutyloxy-3,4-difluorobenzamide
CID 21191364
(2,3-difluoro-6-methoxyphenyl)-[3-(2,6-dimethylphenoxy)azetidin-1-yl]methanone
CID 70768902
3-(2-fluoroethoxy)azetidine-1-carboxylic acid
CID 142766696
3-(4,6-dimethylpyrimidin-2-yl)oxyazetidine-1-carboxylic acid
CID 67143904
(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 106671138
3-[(5-fluoro-6-methoxy-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid
CID 134496870
(2,3,6-trifluorophenyl) acetate
CID 23297688
3-(4-bromo-2-methoxyphenoxy)azetidine-1-carboxylic acid
CID 123431430
3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid
CID 131964994
[3-(4-fluoro-3-methylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone
CID 134794607

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylic acid?
The IUPAC name of 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylic acid (CID 134521650) is 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylic acid?
The canonical SMILES for 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylic acid is O=C(O)N1CC(Oc2c(F)ccc(F)c2F)C1.
What is the InChIKey of 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylic acid?
The InChIKey is YMIUCYQFAYXAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c11-6-1-2-7(12)9(8(6)13)17-5-3-14(4-5)10(15)16/h1-2,5H,3-4H2,(H,15,16).
What are the key properties of 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylic acid?
3-(2,3,6-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-(2,3,6-trifluorophenoxy)azetidine-1-carboxylic acid is sourced from PubChem (CID 134521650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).