1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone

C17H23FN2O3 — CID 111976551

IUPAC1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(CC3(CO)COC3)CC2)c(F)c1
InChIInChI=1S/C17H23FN2O3/c1-13(22)14-2-3-16(15(18)8-14)20-6-4-19(5-7-20)9-17(10-21)11-23-12-17/h2-3,8,21H,4-7,9-12H2,1H3
InChIKeyYKTOCPREDJAVBZ-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.16
Rot. Bonds5

About 1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 111976551) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone
PubChem CID111976551
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(CC3(CO)COC3)CC2)c(F)c1
InChIInChI=1S/C17H23FN2O3/c1-13(22)14-2-3-16(15(18)8-14)20-6-4-19(5-7-20)9-17(10-21)11-23-12-17/h2-3,8,21H,4-7,9-12H2,1H3
InChIKeyYKTOCPREDJAVBZ-UHFFFAOYSA-N
XLogP1.16
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone with MolForge

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Related Compounds

3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile
CID 111976716
1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone
CID 52518090
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 51244446
methyl 4-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]benzoate
CID 26382410
1-[4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 18131468
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N-(2,5-difluorophenyl)acetamide
CID 34915411
1-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]ethanone
CID 61432978
1-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]ethanone
CID 120847538
1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549169
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 26383061

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone (CID 111976551) is 1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(CC3(CO)COC3)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is YKTOCPREDJAVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-13(22)14-2-3-16(15(18)8-14)20-6-4-19(5-7-20)9-17(10-21)11-23-12-17/h2-3,8,21H,4-7,9-12H2,1H3.
What are the key properties of 1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 322.38 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 111976551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).