2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid

C13H13FN2O3 — CID 102657893

IUPAC2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C13H13FN2O3/c1-13(19-6-12(17)18)7-16(8-13)11-3-2-9(5-15)4-10(11)14/h2-4H,6-8H2,1H3,(H,17,18)
InChIKeyHOLVQMOXHBVIHL-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.38
Rot. Bonds4

About 2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657893) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657893
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C13H13FN2O3/c1-13(19-6-12(17)18)7-16(8-13)11-3-2-9(5-15)4-10(11)14/h2-4H,6-8H2,1H3,(H,17,18)
InChIKeyHOLVQMOXHBVIHL-UHFFFAOYSA-N
XLogP1.38
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 55164809
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid
CID 63136495
4-(4-ethyl-4-methylpiperidin-1-yl)-3-fluorobenzonitrile
CID 62732718
4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile
CID 82993708
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
2-[3-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxyacetic acid
CID 102658024
N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-(3-methylazetidin-3-yl)oxyacetamide
CID 102655891
3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile
CID 75496916
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
(3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064074

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102657893) is 2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(c2ccc(C#N)cc2F)C1.
What is the InChIKey of 2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is HOLVQMOXHBVIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-13(19-6-12(17)18)7-16(8-13)11-3-2-9(5-15)4-10(11)14/h2-4H,6-8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 264.26 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).