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

C13H17FN2O2 — CID 55216699

IUPAC4-[3-fluoro-2-(1-hydroxyethyl)phenyl]-3-methylpiperazin-2-one
SMILESCC(O)c1c(F)cccc1N1CCNC(=O)C1C
InChIInChI=1S/C13H17FN2O2/c1-8-13(18)15-6-7-16(8)11-5-3-4-10(14)12(11)9(2)17/h3-5,8-9,17H,6-7H2,1-2H3,(H,15,18)
InChIKeyVXMBLYMZELXVCA-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.20
Rot. Bonds2

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

4-[3-fluoro-2-(1-hydroxyethyl)phenyl]-3-methylpiperazin-2-one (PubChem CID 55216699) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-fluoro-2-(1-hydroxyethyl)phenyl]-3-methylpiperazin-2-one
PubChem CID55216699
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name4-[3-fluoro-2-(1-hydroxyethyl)phenyl]-3-methylpiperazin-2-one
SMILESCC(O)c1c(F)cccc1N1CCNC(=O)C1C
InChIInChI=1S/C13H17FN2O2/c1-8-13(18)15-6-7-16(8)11-5-3-4-10(14)12(11)9(2)17/h3-5,8-9,17H,6-7H2,1-2H3,(H,15,18)
InChIKeyVXMBLYMZELXVCA-UHFFFAOYSA-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-[3-fluoro-2-(1-hydroxyethyl)phenyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]-3-methylpiperazin-2-one (CID 55216699) is 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]-3-methylpiperazin-2-one is CC(O)c1c(F)cccc1N1CCNC(=O)C1C.
What is the InChIKey of 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]-3-methylpiperazin-2-one?
The InChIKey is VXMBLYMZELXVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-8-13(18)15-6-7-16(8)11-5-3-4-10(14)12(11)9(2)17/h3-5,8-9,17H,6-7H2,1-2H3,(H,15,18).
What are the key properties of 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]-3-methylpiperazin-2-one?
4-[3-fluoro-2-(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-[3-fluoro-2-(1-hydroxyethyl)phenyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 55216699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).