1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one

C16H18FNO2 — CID 79710175

IUPAC1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one
SMILESO=C1CCCCN1Cc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C16H18FNO2/c17-15-10-13(5-2-4-8-19)9-14(11-15)12-18-7-3-1-6-16(18)20/h9-11,19H,1,3-4,6-8,12H2
InChIKeyKLZFVOLSJCEJMX-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.07
Rot. Bonds3

About 1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one

1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one (PubChem CID 79710175) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is 1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one
PubChem CID79710175
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one
SMILESO=C1CCCCN1Cc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C16H18FNO2/c17-15-10-13(5-2-4-8-19)9-14(11-15)12-18-7-3-1-6-16(18)20/h9-11,19H,1,3-4,6-8,12H2
InChIKeyKLZFVOLSJCEJMX-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79698102
4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 79710148
3-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-yn-1-ol
CID 79710905
4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79699204
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 55031427
3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
CID 79709807
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54969749
3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 79700783
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512532
4-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one
CID 79710765
4-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79703818

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one?
The IUPAC name of 1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one (CID 79710175) is 1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one is O=C1CCCCN1Cc1cc(F)cc(C#CCCO)c1.
What is the InChIKey of 1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one?
The InChIKey is KLZFVOLSJCEJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2/c17-15-10-13(5-2-4-8-19)9-14(11-15)12-18-7-3-1-6-16(18)20/h9-11,19H,1,3-4,6-8,12H2.
What are the key properties of 1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one?
1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one has a molecular weight of 275.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 79710175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).