1-[2-fluoro-4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]ethanone

C13H15FO4 — CID 111975975

IUPAC1-[2-fluoro-4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC2(CO)COC2)cc1F
InChIInChI=1S/C13H15FO4/c1-9(16)11-3-2-10(4-12(11)14)18-8-13(5-15)6-17-7-13/h2-4,15H,5-8H2,1H3
InChIKeyJZLKZDWEZIGMKB-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.42
Rot. Bonds5

About 1-[2-fluoro-4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]ethanone

1-[2-fluoro-4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]ethanone (PubChem CID 111975975) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]ethanone
PubChem CID111975975
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name1-[2-fluoro-4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC2(CO)COC2)cc1F
InChIInChI=1S/C13H15FO4/c1-9(16)11-3-2-10(4-12(11)14)18-8-13(5-15)6-17-7-13/h2-4,15H,5-8H2,1H3
InChIKeyJZLKZDWEZIGMKB-UHFFFAOYSA-N
XLogP1.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]ethanone (CID 111975975) is 1-[2-fluoro-4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]ethanone is CC(=O)c1ccc(OCC2(CO)COC2)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]ethanone?
The InChIKey is JZLKZDWEZIGMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-9(16)11-3-2-10(4-12(11)14)18-8-13(5-15)6-17-7-13/h2-4,15H,5-8H2,1H3.
What are the key properties of 1-[2-fluoro-4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]ethanone?
1-[2-fluoro-4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]ethanone has a molecular weight of 254.26 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]ethanone is sourced from PubChem (CID 111975975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).