4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-propan-2-ylpiperazin-2-one

C16H23FN2O2 — CID 111565059

IUPAC4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-propan-2-ylpiperazin-2-one
SMILESCc1cc(F)ccc1C(O)CN1CCNC(=O)C1C(C)C
InChIInChI=1S/C16H23FN2O2/c1-10(2)15-16(21)18-6-7-19(15)9-14(20)13-5-4-12(17)8-11(13)3/h4-5,8,10,14-15,20H,6-7,9H2,1-3H3,(H,18,21)
InChIKeyLRRBYEGYKFCETL-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.62
Rot. Bonds4

About 4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-propan-2-ylpiperazin-2-one

4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-propan-2-ylpiperazin-2-one (PubChem CID 111565059) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-propan-2-ylpiperazin-2-one
PubChem CID111565059
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-propan-2-ylpiperazin-2-one
SMILESCc1cc(F)ccc1C(O)CN1CCNC(=O)C1C(C)C
InChIInChI=1S/C16H23FN2O2/c1-10(2)15-16(21)18-6-7-19(15)9-14(20)13-5-4-12(17)8-11(13)3/h4-5,8,10,14-15,20H,6-7,9H2,1-3H3,(H,18,21)
InChIKeyLRRBYEGYKFCETL-UHFFFAOYSA-N
XLogP1.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-N-methylpyrrolidine-2-carboxamide
CID 111564989
2-(3-ethylmorpholin-4-yl)-1-(4-fluoro-2-methylphenyl)ethanol
CID 111565155
2-(3,3-dimethylpyrrolidin-1-yl)-1-(4-fluoro-2-methylphenyl)ethanol
CID 111565203
(3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one
CID 95324238
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)acetamide
CID 56539756
1-(4-fluoro-2-methylphenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanol
CID 111565154
1-[(4-fluoro-2-methylphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 114349663
(1S)-1-(4-fluoro-2-methylphenyl)propan-1-ol
CID 79002158
1-(4-fluoro-2-methylphenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanol
CID 109411249
N-ethyl-2-[4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazin-1-yl]acetamide
CID 111564930
4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
CID 146093085
4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one
CID 78946537

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-propan-2-ylpiperazin-2-one?
The IUPAC name of 4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-propan-2-ylpiperazin-2-one (CID 111565059) is 4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-propan-2-ylpiperazin-2-one?
The canonical SMILES for 4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-propan-2-ylpiperazin-2-one is Cc1cc(F)ccc1C(O)CN1CCNC(=O)C1C(C)C.
What is the InChIKey of 4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-propan-2-ylpiperazin-2-one?
The InChIKey is LRRBYEGYKFCETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-10(2)15-16(21)18-6-7-19(15)9-14(20)13-5-4-12(17)8-11(13)3/h4-5,8,10,14-15,20H,6-7,9H2,1-3H3,(H,18,21).
What are the key properties of 4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-propan-2-ylpiperazin-2-one?
4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-propan-2-ylpiperazin-2-one has a molecular weight of 294.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 111565059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).