5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one

C13H16BrFN2O — CID 81441259

IUPAC5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one
SMILESCCN1C(=O)CCC(N)C1c1ccc(Br)c(F)c1
InChIInChI=1S/C13H16BrFN2O/c1-2-17-12(18)6-5-11(16)13(17)8-3-4-9(14)10(15)7-8/h3-4,7,11,13H,2,5-6,16H2,1H3
InChIKeyNXLCQJFKOHMEJP-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.60
Rot. Bonds2

About 5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one

5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one (PubChem CID 81441259) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one.

Molecular Properties

Compound Name5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one
PubChem CID81441259
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one
SMILESCCN1C(=O)CCC(N)C1c1ccc(Br)c(F)c1
InChIInChI=1S/C13H16BrFN2O/c1-2-17-12(18)6-5-11(16)13(17)8-3-4-9(14)10(15)7-8/h3-4,7,11,13H,2,5-6,16H2,1H3
InChIKeyNXLCQJFKOHMEJP-UHFFFAOYSA-N
XLogP2.60
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one?
The IUPAC name of 5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one (CID 81441259) is 5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one.
What is the SMILES notation for 5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one?
The canonical SMILES for 5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one is CCN1C(=O)CCC(N)C1c1ccc(Br)c(F)c1.
What is the InChIKey of 5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one?
The InChIKey is NXLCQJFKOHMEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-2-17-12(18)6-5-11(16)13(17)8-3-4-9(14)10(15)7-8/h3-4,7,11,13H,2,5-6,16H2,1H3.
What are the key properties of 5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one?
5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one has a molecular weight of 315.19 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one is sourced from PubChem (CID 81441259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).