1-(5-bromo-2-fluorophenyl)-2,3-dimethylpiperidin-4-one

C13H15BrFNO — CID 79397440

IUPAC1-(5-bromo-2-fluorophenyl)-2,3-dimethylpiperidin-4-one
SMILESCC1C(=O)CCN(c2cc(Br)ccc2F)C1C
InChIInChI=1S/C13H15BrFNO/c1-8-9(2)16(6-5-13(8)17)12-7-10(14)3-4-11(12)15/h3-4,7-9H,5-6H2,1-2H3
InChIKeyVWQHGTKPDGNSRE-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.39
Rot. Bonds1

About 1-(5-bromo-2-fluorophenyl)-2,3-dimethylpiperidin-4-one

1-(5-bromo-2-fluorophenyl)-2,3-dimethylpiperidin-4-one (PubChem CID 79397440) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-2,3-dimethylpiperidin-4-one.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-2,3-dimethylpiperidin-4-one
PubChem CID79397440
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name1-(5-bromo-2-fluorophenyl)-2,3-dimethylpiperidin-4-one
SMILESCC1C(=O)CCN(c2cc(Br)ccc2F)C1C
InChIInChI=1S/C13H15BrFNO/c1-8-9(2)16(6-5-13(8)17)12-7-10(14)3-4-11(12)15/h3-4,7-9H,5-6H2,1-2H3
InChIKeyVWQHGTKPDGNSRE-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-2,3-dimethylpiperidin-4-one?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-2,3-dimethylpiperidin-4-one (CID 79397440) is 1-(5-bromo-2-fluorophenyl)-2,3-dimethylpiperidin-4-one.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-2,3-dimethylpiperidin-4-one?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-2,3-dimethylpiperidin-4-one is CC1C(=O)CCN(c2cc(Br)ccc2F)C1C.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-2,3-dimethylpiperidin-4-one?
The InChIKey is VWQHGTKPDGNSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-8-9(2)16(6-5-13(8)17)12-7-10(14)3-4-11(12)15/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-2,3-dimethylpiperidin-4-one?
1-(5-bromo-2-fluorophenyl)-2,3-dimethylpiperidin-4-one has a molecular weight of 300.17 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-2,3-dimethylpiperidin-4-one is sourced from PubChem (CID 79397440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).