4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one

C13H17FN2O2 — CID 78946537

IUPAC4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1ccc(F)cc1[C@H](C)O
InChIInChI=1S/C13H17FN2O2/c1-8-13(18)15-5-6-16(8)12-4-3-10(14)7-11(12)9(2)17/h3-4,7-9,17H,5-6H2,1-2H3,(H,15,18)/t8?,9-/m0/s1
InChIKeyKNUKPZUSYYIDLM-GKAPJAKFSA-N
MW252.29 g/mol
LogP1.20
Rot. Bonds2

About 4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one

4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one (PubChem CID 78946537) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one
PubChem CID78946537
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1ccc(F)cc1[C@H](C)O
InChIInChI=1S/C13H17FN2O2/c1-8-13(18)15-5-6-16(8)12-4-3-10(14)7-11(12)9(2)17/h3-4,7-9,17H,5-6H2,1-2H3,(H,15,18)/t8?,9-/m0/s1
InChIKeyKNUKPZUSYYIDLM-GKAPJAKFSA-N
XLogP1.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one (CID 78946537) is 4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1c1ccc(F)cc1[C@H](C)O.
What is the InChIKey of 4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one?
The InChIKey is KNUKPZUSYYIDLM-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-8-13(18)15-5-6-16(8)12-4-3-10(14)7-11(12)9(2)17/h3-4,7-9,17H,5-6H2,1-2H3,(H,15,18)/t8?,9-/m0/s1.
What are the key properties of 4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one?
4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one has a molecular weight of 252.29 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 78946537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).