6-(6-bromo-2,3,4-trifluorophenyl)-3,3-dimethylpiperidin-2-one

C13H13BrF3NO — CID 86616392

IUPAC6-(6-bromo-2,3,4-trifluorophenyl)-3,3-dimethylpiperidin-2-one
SMILESCC1(C)CCC(c2c(Br)cc(F)c(F)c2F)NC1=O
InChIInChI=1S/C13H13BrF3NO/c1-13(2)4-3-8(18-12(13)19)9-6(14)5-7(15)10(16)11(9)17/h5,8H,3-4H2,1-2H3,(H,18,19)
InChIKeyCAYSDWAWBFXSBN-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.84
Rot. Bonds1

About 6-(6-bromo-2,3,4-trifluorophenyl)-3,3-dimethylpiperidin-2-one

6-(6-bromo-2,3,4-trifluorophenyl)-3,3-dimethylpiperidin-2-one (PubChem CID 86616392) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is 6-(6-bromo-2,3,4-trifluorophenyl)-3,3-dimethylpiperidin-2-one.

Molecular Properties

Compound Name6-(6-bromo-2,3,4-trifluorophenyl)-3,3-dimethylpiperidin-2-one
PubChem CID86616392
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name6-(6-bromo-2,3,4-trifluorophenyl)-3,3-dimethylpiperidin-2-one
SMILESCC1(C)CCC(c2c(Br)cc(F)c(F)c2F)NC1=O
InChIInChI=1S/C13H13BrF3NO/c1-13(2)4-3-8(18-12(13)19)9-6(14)5-7(15)10(16)11(9)17/h5,8H,3-4H2,1-2H3,(H,18,19)
InChIKeyCAYSDWAWBFXSBN-UHFFFAOYSA-N
XLogP3.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-2,3,4-trifluorophenyl)-3,3-dimethylpiperidin-2-one?
The IUPAC name of 6-(6-bromo-2,3,4-trifluorophenyl)-3,3-dimethylpiperidin-2-one (CID 86616392) is 6-(6-bromo-2,3,4-trifluorophenyl)-3,3-dimethylpiperidin-2-one.
What is the SMILES notation for 6-(6-bromo-2,3,4-trifluorophenyl)-3,3-dimethylpiperidin-2-one?
The canonical SMILES for 6-(6-bromo-2,3,4-trifluorophenyl)-3,3-dimethylpiperidin-2-one is CC1(C)CCC(c2c(Br)cc(F)c(F)c2F)NC1=O.
What is the InChIKey of 6-(6-bromo-2,3,4-trifluorophenyl)-3,3-dimethylpiperidin-2-one?
The InChIKey is CAYSDWAWBFXSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c1-13(2)4-3-8(18-12(13)19)9-6(14)5-7(15)10(16)11(9)17/h5,8H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 6-(6-bromo-2,3,4-trifluorophenyl)-3,3-dimethylpiperidin-2-one?
6-(6-bromo-2,3,4-trifluorophenyl)-3,3-dimethylpiperidin-2-one has a molecular weight of 336.15 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-2,3,4-trifluorophenyl)-3,3-dimethylpiperidin-2-one is sourced from PubChem (CID 86616392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).