1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one

C16H22FNO3 — CID 112534879

IUPAC1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one
SMILESCOC1(OC)CCN(C(=O)CCc2ccccc2F)CC1
InChIInChI=1S/C16H22FNO3/c1-20-16(21-2)9-11-18(12-10-16)15(19)8-7-13-5-3-4-6-14(13)17/h3-6H,7-12H2,1-2H3
InChIKeyJDXFGSSKUYIEQA-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.37
Rot. Bonds5

About 1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one

1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one (PubChem CID 112534879) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one
PubChem CID112534879
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one
SMILESCOC1(OC)CCN(C(=O)CCc2ccccc2F)CC1
InChIInChI=1S/C16H22FNO3/c1-20-16(21-2)9-11-18(12-10-16)15(19)8-7-13-5-3-4-6-14(13)17/h3-6H,7-12H2,1-2H3
InChIKeyJDXFGSSKUYIEQA-UHFFFAOYSA-N
XLogP2.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-fluorophenyl)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110421664
1-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802493
3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one
CID 110611427
1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 124968832
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110611618
4-[3-(2-fluorophenyl)propanoyl]-1-methylpiperazin-2-one
CID 110708111
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-fluorophenyl)propan-1-one
CID 72938779
3-(2-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 110611237
1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one
CID 84579262
3-(2-fluorophenyl)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]propan-1-one
CID 95351563
N-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-2-methylpropanamide
CID 110822692
3-(2-fluorophenyl)-1-(4-pyrrol-1-ylpiperidin-1-yl)propan-1-one
CID 110721311

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one?
The IUPAC name of 1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one (CID 112534879) is 1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one?
The canonical SMILES for 1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one is COC1(OC)CCN(C(=O)CCc2ccccc2F)CC1.
What is the InChIKey of 1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one?
The InChIKey is JDXFGSSKUYIEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-20-16(21-2)9-11-18(12-10-16)15(19)8-7-13-5-3-4-6-14(13)17/h3-6H,7-12H2,1-2H3.
What are the key properties of 1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one?
1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one has a molecular weight of 295.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 112534879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).