1-[4-[(2,5-difluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone

C16H17F2NO2 — CID 13216746

IUPAC1-[4-[(2,5-difluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone
SMILESC#CC1(OCc2cc(F)ccc2F)CCN(C(C)=O)CC1
InChIInChI=1S/C16H17F2NO2/c1-3-16(6-8-19(9-7-16)12(2)20)21-11-13-10-14(17)4-5-15(13)18/h1,4-5,10H,6-9,11H2,2H3
InChIKeyAXRBONGFYDBEKK-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.50
Rot. Bonds3

About 1-[4-[(2,5-difluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone

1-[4-[(2,5-difluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone (PubChem CID 13216746) has the molecular formula C16H17F2NO2 and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-[4-[(2,5-difluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2,5-difluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone
PubChem CID13216746
Molecular FormulaC16H17F2NO2
Molecular Weight293.31 g/mol
Exact Mass293.12
IUPAC Name1-[4-[(2,5-difluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone
SMILESC#CC1(OCc2cc(F)ccc2F)CCN(C(C)=O)CC1
InChIInChI=1S/C16H17F2NO2/c1-3-16(6-8-19(9-7-16)12(2)20)21-11-13-10-14(17)4-5-15(13)18/h1,4-5,10H,6-9,11H2,2H3
InChIKeyAXRBONGFYDBEKK-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-Fluorophenyl)ethoxy]-1-methylpiperidine
CID 44404583
tert-Butyl 4-(benzyloxy)piperidine-1-carboxylate
CID 11694980
1-[(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 11793580
1-{3-[Bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]oct-8-yl}-ethanone
CID 44357390
1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethanone
CID 52113406
1-(3-Methoxy-3-phenyl-4-pentyn-1-yl)piperidine hydrochloride
CID 2835439
Cyclopropyl-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]methanone
CID 53037944
Cyclobutyl-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]methanone
CID 53037945
1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3-methylbutan-1-one
CID 53150602
1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3,3-dimethylbutan-1-one
CID 53150603
1-(4-{2-[(4-Fluorobenzyl)oxy]ethyl}piperidino)-2,2-dimethyl-1-butanone
CID 53150606
N-(5-chloropyridin-2-yl)-2-[6-(5-ethyl-1,3,4-oxadiazol-2-yl)-1H-indol-1-yl]acetamide
CID 53150608

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-difluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2,5-difluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone (CID 13216746) is 1-[4-[(2,5-difluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2,5-difluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2,5-difluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone is C#CC1(OCc2cc(F)ccc2F)CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[(2,5-difluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone?
The InChIKey is AXRBONGFYDBEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO2/c1-3-16(6-8-19(9-7-16)12(2)20)21-11-13-10-14(17)4-5-15(13)18/h1,4-5,10H,6-9,11H2,2H3.
What are the key properties of 1-[4-[(2,5-difluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone?
1-[4-[(2,5-difluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone has a molecular weight of 293.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-difluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone is sourced from PubChem (CID 13216746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).