1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone

C13H11BrF3NO — CID 52921379

IUPAC1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CC=CCC1c1ccccc1Br)C(F)(F)F
InChIInChI=1S/C13H11BrF3NO/c14-10-6-2-1-5-9(10)11-7-3-4-8-18(11)12(19)13(15,16)17/h1-6,11H,7-8H2
InChIKeySYFZENUAHINXBA-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.84
Rot. Bonds1

About 1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone

1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 52921379) has the molecular formula C13H11BrF3NO and a molecular weight of 334.14 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone
PubChem CID52921379
Molecular FormulaC13H11BrF3NO
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CC=CCC1c1ccccc1Br)C(F)(F)F
InChIInChI=1S/C13H11BrF3NO/c14-10-6-2-1-5-9(10)11-7-3-4-8-18(11)12(19)13(15,16)17/h1-6,11H,7-8H2
InChIKeySYFZENUAHINXBA-UHFFFAOYSA-N
XLogP3.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone 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 1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone (CID 52921379) is 1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CC=CCC1c1ccccc1Br)C(F)(F)F.
What is the InChIKey of 1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is SYFZENUAHINXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO/c14-10-6-2-1-5-9(10)11-7-3-4-8-18(11)12(19)13(15,16)17/h1-6,11H,7-8H2.
What are the key properties of 1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone?
1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 334.14 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 52921379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).