1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione

C16H16FNO3 — CID 104781092

IUPAC1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione
SMILESCC1CC(=O)N(c2ccc(F)c(C#CCCO)c2)C(=O)C1
InChIInChI=1S/C16H16FNO3/c1-11-8-15(20)18(16(21)9-11)13-5-6-14(17)12(10-13)4-2-3-7-19/h5-6,10-11,19H,3,7-9H2,1H3
InChIKeyQHOGBFXSGIUAPE-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.85
Rot. Bonds2

About 1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione

1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione (PubChem CID 104781092) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione
PubChem CID104781092
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione
SMILESCC1CC(=O)N(c2ccc(F)c(C#CCCO)c2)C(=O)C1
InChIInChI=1S/C16H16FNO3/c1-11-8-15(20)18(16(21)9-11)13-5-6-14(17)12(10-13)4-2-3-7-19/h5-6,10-11,19H,3,7-9H2,1H3
InChIKeyQHOGBFXSGIUAPE-UHFFFAOYSA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104781081
1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione
CID 54922840
1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione
CID 62966319
1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione
CID 60813007
4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol
CID 79742605
1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione
CID 61036688
1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 103500812
1-(3-hydroxy-4-methylphenyl)-4-methylpiperidine-2,6-dione
CID 64794979
3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104781101
1-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-4-methylpiperidine-2,6-dione
CID 62965796
4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione
CID 107409855
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 104780935

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione?
The IUPAC name of 1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione (CID 104781092) is 1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione.
What is the SMILES notation for 1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione?
The canonical SMILES for 1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione is CC1CC(=O)N(c2ccc(F)c(C#CCCO)c2)C(=O)C1.
What is the InChIKey of 1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione?
The InChIKey is QHOGBFXSGIUAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-11-8-15(20)18(16(21)9-11)13-5-6-14(17)12(10-13)4-2-3-7-19/h5-6,10-11,19H,3,7-9H2,1H3.
What are the key properties of 1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione?
1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione has a molecular weight of 289.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione is sourced from PubChem (CID 104781092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).