[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone

C16H18FNO3 — CID 60817544

IUPAC[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1cc(F)ccc1C#CCCO)N1CCC(O)CC1
InChIInChI=1S/C16H18FNO3/c17-13-5-4-12(3-1-2-10-19)15(11-13)16(21)18-8-6-14(20)7-9-18/h4-5,11,14,19-20H,2,6-10H2
InChIKeySAVIPEGPANPFMG-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.16
Rot. Bonds2

About [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone

[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 60817544) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID60817544
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1cc(F)ccc1C#CCCO)N1CCC(O)CC1
InChIInChI=1S/C16H18FNO3/c17-13-5-4-12(3-1-2-10-19)15(11-13)16(21)18-8-6-14(20)7-9-18/h4-5,11,14,19-20H,2,6-10H2
InChIKeySAVIPEGPANPFMG-UHFFFAOYSA-N
XLogP1.16
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60821507
[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone
CID 60816895
azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816592
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone
CID 66483025
[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115966487
[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-morpholin-4-ylmethanone
CID 54922121
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 81111831
(3,5-dimethylpiperidin-1-yl)-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816432
(3,4-dimethylpyrrolidin-1-yl)-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 79181457
[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62967996
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 66484039
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol
CID 55131365

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 60817544) is [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone is O=C(c1cc(F)ccc1C#CCCO)N1CCC(O)CC1.
What is the InChIKey of [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is SAVIPEGPANPFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-13-5-4-12(3-1-2-10-19)15(11-13)16(21)18-8-6-14(20)7-9-18/h4-5,11,14,19-20H,2,6-10H2.
What are the key properties of [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 291.32 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 60817544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).