1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one

C14H16BrFN2O — CID 126782973

IUPAC1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
SMILESNC1CCCN(C(=O)C=Cc2cc(Br)ccc2F)C1
InChIInChI=1S/C14H16BrFN2O/c15-11-4-5-13(16)10(8-11)3-6-14(19)18-7-1-2-12(17)9-18/h3-6,8,12H,1-2,7,9,17H2
InChIKeyFILSKJJQGRZUDH-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.55
Rot. Bonds2

About 1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one

1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one (PubChem CID 126782973) has the molecular formula C14H16BrFN2O and a molecular weight of 327.20 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
PubChem CID126782973
Molecular FormulaC14H16BrFN2O
Molecular Weight327.20 g/mol
Exact Mass326.04
IUPAC Name1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
SMILESNC1CCCN(C(=O)C=Cc2cc(Br)ccc2F)C1
InChIInChI=1S/C14H16BrFN2O/c15-11-4-5-13(16)10(8-11)3-6-14(19)18-7-1-2-12(17)9-18/h3-6,8,12H,1-2,7,9,17H2
InChIKeyFILSKJJQGRZUDH-UHFFFAOYSA-N
XLogP2.55
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.55
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

3-(5-bromo-2-fluorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941850
3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126790019
1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride
CID 126774517
1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 126771868
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 102978536
1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 126795120
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 55440994
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9167688
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 51682318
(E)-3-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415734
1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride
CID 126781859

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one (CID 126782973) is 1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one is NC1CCCN(C(=O)C=Cc2cc(Br)ccc2F)C1.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one?
The InChIKey is FILSKJJQGRZUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O/c15-11-4-5-13(16)10(8-11)3-6-14(19)18-7-1-2-12(17)9-18/h3-6,8,12H,1-2,7,9,17H2.
What are the key properties of 1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one?
1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one has a molecular weight of 327.20 g/mol, XLogP of 2.55, 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-(5-bromo-2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 126782973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).