[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone

C16H19FN2O — CID 60820899

IUPAC[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(F)cc2C#CCN)CC1
InChIInChI=1S/C16H19FN2O/c1-12-6-9-19(10-7-12)16(20)15-5-4-14(17)11-13(15)3-2-8-18/h4-5,11-12H,6-10,18H2,1H3
InChIKeyHMJIMLWXTBQRAU-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.01
Rot. Bonds1

About [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone

[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 60820899) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID60820899
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(F)cc2C#CCN)CC1
InChIInChI=1S/C16H19FN2O/c1-12-6-9-19(10-7-12)16(20)15-5-4-14(17)11-13(15)3-2-8-18/h4-5,11-12H,6-10,18H2,1H3
InChIKeyHMJIMLWXTBQRAU-UHFFFAOYSA-N
XLogP2.01
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.01
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

[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone
CID 60822124
[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60821507
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820959
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(3-methylmorpholin-4-yl)methanone
CID 60822242
(2,4-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 588075
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409951
[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
CID 54921940
[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181103
(2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone
CID 63627576
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 81111985
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
CID 107524415
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 81111831

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone (CID 60820899) is [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(F)cc2C#CCN)CC1.
What is the InChIKey of [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is HMJIMLWXTBQRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-12-6-9-19(10-7-12)16(20)15-5-4-14(17)11-13(15)3-2-8-18/h4-5,11-12H,6-10,18H2,1H3.
What are the key properties of [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone?
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 274.34 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 60820899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).