1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one

C14H17FN2O — CID 126795120

IUPAC1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
SMILESNC1CCCN(C(=O)C=Cc2cccc(F)c2)C1
InChIInChI=1S/C14H17FN2O/c15-12-4-1-3-11(9-12)6-7-14(18)17-8-2-5-13(16)10-17/h1,3-4,6-7,9,13H,2,5,8,10,16H2
InChIKeyQYRKYICMJUBENM-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.79
Rot. Bonds2

About 1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one

1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 126795120) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
PubChem CID126795120
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
SMILESNC1CCCN(C(=O)C=Cc2cccc(F)c2)C1
InChIInChI=1S/C14H17FN2O/c15-12-4-1-3-11(9-12)6-7-14(18)17-8-2-5-13(16)10-17/h1,3-4,6-7,9,13H,2,5,8,10,16H2
InChIKeyQYRKYICMJUBENM-UHFFFAOYSA-N
XLogP1.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-fluorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422389
(E)-3-(3-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 107224874
(E)-3-(3-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415685
3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 76941410
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride
CID 126774517
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 102978536
(2R)-4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]morpholine-2-carboxamide
CID 94371381
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 78906132

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one (CID 126795120) is 1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one is NC1CCCN(C(=O)C=Cc2cccc(F)c2)C1.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one?
The InChIKey is QYRKYICMJUBENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c15-12-4-1-3-11(9-12)6-7-14(18)17-8-2-5-13(16)10-17/h1,3-4,6-7,9,13H,2,5,8,10,16H2.
What are the key properties of 1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one?
1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 248.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 126795120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).