1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one

C15H16FNO2 — CID 116825716

IUPAC1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#CN2CCCCC2)cc1F
InChIInChI=1S/C15H16FNO2/c1-19-15-6-5-12(11-13(15)16)14(18)7-10-17-8-3-2-4-9-17/h5-6,11H,2-4,8-9H2,1H3
InChIKeyQJGONHOYRGBPKE-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.46
Rot. Bonds2

About 1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one

1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one (PubChem CID 116825716) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one
PubChem CID116825716
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#CN2CCCCC2)cc1F
InChIInChI=1S/C15H16FNO2/c1-19-15-6-5-12(11-13(15)16)14(18)7-10-17-8-3-2-4-9-17/h5-6,11H,2-4,8-9H2,1H3
InChIKeyQJGONHOYRGBPKE-UHFFFAOYSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
CID 116825595
cyclohexyl-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801032
3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one
CID 116825640
3-fluoro-4-methoxybenzoate
CID 4251674
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
2-(2-ethylpiperidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43227568
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 61057480
1-(3-fluoro-4-methoxyphenyl)-2-thiomorpholin-4-ylethanone
CID 62052732
3-fluoro-4-methoxy-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 17446987

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one (CID 116825716) is 1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one is COc1ccc(C(=O)C#CN2CCCCC2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one?
The InChIKey is QJGONHOYRGBPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-19-15-6-5-12(11-13(15)16)14(18)7-10-17-8-3-2-4-9-17/h5-6,11H,2-4,8-9H2,1H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one?
1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one has a molecular weight of 261.30 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one is sourced from PubChem (CID 116825716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).