1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone

C21H25FN2O2 — CID 52518090

IUPAC1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C[C@@](C)(O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C21H25FN2O2/c1-16(25)17-8-9-20(19(22)14-17)24-12-10-23(11-13-24)15-21(2,26)18-6-4-3-5-7-18/h3-9,14,26H,10-13,15H2,1-2H3/t21-/m1/s1
InChIKeyLOFRVIQLYYHREE-OAQYLSRUSA-N
MW356.44 g/mol
LogP3.06
Rot. Bonds5

About 1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 52518090) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone
PubChem CID52518090
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C[C@@](C)(O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C21H25FN2O2/c1-16(25)17-8-9-20(19(22)14-17)24-12-10-23(11-13-24)15-21(2,26)18-6-4-3-5-7-18/h3-9,14,26H,10-13,15H2,1-2H3/t21-/m1/s1
InChIKeyLOFRVIQLYYHREE-OAQYLSRUSA-N
XLogP3.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone (CID 52518090) is 1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C[C@@](C)(O)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is LOFRVIQLYYHREE-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-16(25)17-8-9-20(19(22)14-17)24-12-10-23(11-13-24)15-21(2,26)18-6-4-3-5-7-18/h3-9,14,26H,10-13,15H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 356.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 52518090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).