methyl 2-[3-(3-fluoroazetidin-1-yl)phenyl]acetate

C12H14FNO2 — CID 90178431

IUPACmethyl 2-[3-(3-fluoroazetidin-1-yl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(N2CC(F)C2)c1
InChIInChI=1S/C12H14FNO2/c1-16-12(15)6-9-3-2-4-11(5-9)14-7-10(13)8-14/h2-5,10H,6-8H2,1H3
InChIKeyKGISRCVARLPKPK-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.56
Rot. Bonds3

About methyl 2-[3-(3-fluoroazetidin-1-yl)phenyl]acetate

methyl 2-[3-(3-fluoroazetidin-1-yl)phenyl]acetate (PubChem CID 90178431) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl 2-[3-(3-fluoroazetidin-1-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-fluoroazetidin-1-yl)phenyl]acetate
PubChem CID90178431
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Namemethyl 2-[3-(3-fluoroazetidin-1-yl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(N2CC(F)C2)c1
InChIInChI=1S/C12H14FNO2/c1-16-12(15)6-9-3-2-4-11(5-9)14-7-10(13)8-14/h2-5,10H,6-8H2,1H3
InChIKeyKGISRCVARLPKPK-UHFFFAOYSA-N
XLogP1.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-fluoroazetidin-1-yl)phenyl]acetate?
The IUPAC name of methyl 2-[3-(3-fluoroazetidin-1-yl)phenyl]acetate (CID 90178431) is methyl 2-[3-(3-fluoroazetidin-1-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-(3-fluoroazetidin-1-yl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-(3-fluoroazetidin-1-yl)phenyl]acetate is COC(=O)Cc1cccc(N2CC(F)C2)c1.
What is the InChIKey of methyl 2-[3-(3-fluoroazetidin-1-yl)phenyl]acetate?
The InChIKey is KGISRCVARLPKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-16-12(15)6-9-3-2-4-11(5-9)14-7-10(13)8-14/h2-5,10H,6-8H2,1H3.
What are the key properties of methyl 2-[3-(3-fluoroazetidin-1-yl)phenyl]acetate?
methyl 2-[3-(3-fluoroazetidin-1-yl)phenyl]acetate has a molecular weight of 223.25 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-fluoroazetidin-1-yl)phenyl]acetate is sourced from PubChem (CID 90178431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).