1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone

C13H17FN2O2 — CID 55028009

IUPAC1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
SMILESCC(=O)c1cc(F)cc(CN2CCNCC2)c1O
InChIInChI=1S/C13H17FN2O2/c1-9(17)12-7-11(14)6-10(13(12)18)8-16-4-2-15-3-5-16/h6-7,15,18H,2-5,8H2,1H3
InChIKeyPTRWRFHQWKLFQO-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.14
Rot. Bonds3

About 1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone

1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone (PubChem CID 55028009) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
PubChem CID55028009
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
SMILESCC(=O)c1cc(F)cc(CN2CCNCC2)c1O
InChIInChI=1S/C13H17FN2O2/c1-9(17)12-7-11(14)6-10(13(12)18)8-16-4-2-15-3-5-16/h6-7,15,18H,2-5,8H2,1H3
InChIKeyPTRWRFHQWKLFQO-UHFFFAOYSA-N
XLogP1.14
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-2-hydroxyphenyl]ethanone
CID 62030724
1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
CID 43793182
1-[5-fluoro-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-hydroxyphenyl]ethanone
CID 78893807
1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone
CID 62974337
1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone
CID 43792814
1-[5-fluoro-2-hydroxy-3-(methylsulfonylmethyl)phenyl]ethanone
CID 62785315
1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 22975139
1-[5-fluoro-2-hydroxy-3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 111858361
ethane;1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 142195714
1-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
CID 43237144
2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
CID 117457896
1-[(3-bromo-2,5-difluorophenyl)methyl]piperazine
CID 117470195

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone?
The IUPAC name of 1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone (CID 55028009) is 1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone is CC(=O)c1cc(F)cc(CN2CCNCC2)c1O.
What is the InChIKey of 1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone?
The InChIKey is PTRWRFHQWKLFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-9(17)12-7-11(14)6-10(13(12)18)8-16-4-2-15-3-5-16/h6-7,15,18H,2-5,8H2,1H3.
What are the key properties of 1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone?
1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone has a molecular weight of 252.29 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone is sourced from PubChem (CID 55028009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).