[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone

C16H18FNO2 — CID 60816895

IUPAC[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(F)ccc1C#CCCO)N1CCCCC1
InChIInChI=1S/C16H18FNO2/c17-14-8-7-13(6-2-5-11-19)15(12-14)16(20)18-9-3-1-4-10-18/h7-8,12,19H,1,3-5,9-11H2
InChIKeyDJMYLEYEGSUCAM-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.19
Rot. Bonds2

About [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone

[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone (PubChem CID 60816895) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone
PubChem CID60816895
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(F)ccc1C#CCCO)N1CCCCC1
InChIInChI=1S/C16H18FNO2/c17-14-8-7-13(6-2-5-11-19)15(12-14)16(20)18-9-3-1-4-10-18/h7-8,12,19H,1,3-5,9-11H2
InChIKeyDJMYLEYEGSUCAM-UHFFFAOYSA-N
XLogP2.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.19
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

azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816592
[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60817544
[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-morpholin-4-ylmethanone
CID 54922121
[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62967996
[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
CID 54921940
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone
CID 60822124
(3,5-dimethylpiperidin-1-yl)-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816432
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561
(3,4-dimethylpyrrolidin-1-yl)-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 79181457
[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone
CID 81111694
4-[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione
CID 66063010
[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115966487

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone (CID 60816895) is [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone is O=C(c1cc(F)ccc1C#CCCO)N1CCCCC1.
What is the InChIKey of [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone?
The InChIKey is DJMYLEYEGSUCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2/c17-14-8-7-13(6-2-5-11-19)15(12-14)16(20)18-9-3-1-4-10-18/h7-8,12,19H,1,3-5,9-11H2.
What are the key properties of [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone?
[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone has a molecular weight of 275.32 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 60816895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).