2-bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one

C8H11BrF3NO — CID 11184908

IUPAC2-bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one
SMILESO=C(C(Br)C(F)(F)F)N1CCCCC1
InChIInChI=1S/C8H11BrF3NO/c9-6(8(10,11)12)7(14)13-4-2-1-3-5-13/h6H,1-5H2
InChIKeyBUOQTJVVDUWYRT-UHFFFAOYSA-N
MW274.08 g/mol
LogP2.32
Rot. Bonds1

About 2-bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one

2-bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one (PubChem CID 11184908) has the molecular formula C8H11BrF3NO and a molecular weight of 274.08 g/mol. Its IUPAC name is 2-bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one
PubChem CID11184908
Molecular FormulaC8H11BrF3NO
Molecular Weight274.08 g/mol
Exact Mass273.00
IUPAC Name2-bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one
SMILESO=C(C(Br)C(F)(F)F)N1CCCCC1
InChIInChI=1S/C8H11BrF3NO/c9-6(8(10,11)12)7(14)13-4-2-1-3-5-13/h6H,1-5H2
InChIKeyBUOQTJVVDUWYRT-UHFFFAOYSA-N
XLogP2.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.08
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one (CID 11184908) is 2-bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one is O=C(C(Br)C(F)(F)F)N1CCCCC1.
What is the InChIKey of 2-bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one?
The InChIKey is BUOQTJVVDUWYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF3NO/c9-6(8(10,11)12)7(14)13-4-2-1-3-5-13/h6H,1-5H2.
What are the key properties of 2-bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one?
2-bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one has a molecular weight of 274.08 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 11184908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).