3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid

C12H11F4NO3 — CID 131964994

IUPAC3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(OCc2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C12H11F4NO3/c13-10-3-8(12(14,15)16)2-1-7(10)6-20-9-4-17(5-9)11(18)19/h1-3,9H,4-6H2,(H,18,19)
InChIKeyBBRMMVOTTFXGMS-UHFFFAOYSA-N
MW293.22 g/mol
LogP2.72
Rot. Bonds3

About 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid

3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid (PubChem CID 131964994) has the molecular formula C12H11F4NO3 and a molecular weight of 293.22 g/mol. Its IUPAC name is 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid
PubChem CID131964994
Molecular FormulaC12H11F4NO3
Molecular Weight293.22 g/mol
Exact Mass293.07
IUPAC Name3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(OCc2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C12H11F4NO3/c13-10-3-8(12(14,15)16)2-1-7(10)6-20-9-4-17(5-9)11(18)19/h1-3,9H,4-6H2,(H,18,19)
InChIKeyBBRMMVOTTFXGMS-UHFFFAOYSA-N
XLogP2.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid (CID 131964994) is 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid is O=C(O)N1CC(OCc2ccc(C(F)(F)F)cc2F)C1.
What is the InChIKey of 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid?
The InChIKey is BBRMMVOTTFXGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO3/c13-10-3-8(12(14,15)16)2-1-7(10)6-20-9-4-17(5-9)11(18)19/h1-3,9H,4-6H2,(H,18,19).
What are the key properties of 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid?
3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid has a molecular weight of 293.22 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid is sourced from PubChem (CID 131964994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).