1-benzyl-5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one

C19H12BrClF3NO — CID 134565227

IUPAC1-benzyl-5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESO=c1cc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2ccccc2)cc1Br
InChIInChI=1S/C19H12BrClF3NO/c20-15-11-25(10-12-5-2-1-3-6-12)16(9-17(15)26)13-7-4-8-14(18(13)21)19(22,23)24/h1-9,11H,10H2
InChIKeyQPMINFYTWPYXJK-UHFFFAOYSA-N
MW442.66 g/mol
LogP6.00
Rot. Bonds3

About 1-benzyl-5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one

1-benzyl-5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one (PubChem CID 134565227) has the molecular formula C19H12BrClF3NO and a molecular weight of 442.66 g/mol. Its IUPAC name is 1-benzyl-5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one.

Molecular Properties

Compound Name1-benzyl-5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one
PubChem CID134565227
Molecular FormulaC19H12BrClF3NO
Molecular Weight442.66 g/mol
Exact Mass440.97
IUPAC Name1-benzyl-5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESO=c1cc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2ccccc2)cc1Br
InChIInChI=1S/C19H12BrClF3NO/c20-15-11-25(10-12-5-2-1-3-6-12)16(9-17(15)26)13-7-4-8-14(18(13)21)19(22,23)24/h1-9,11H,10H2
InChIKeyQPMINFYTWPYXJK-UHFFFAOYSA-N
XLogP6.00
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.66
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-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 1-benzyl-5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one?
The IUPAC name of 1-benzyl-5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one (CID 134565227) is 1-benzyl-5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one.
What is the SMILES notation for 1-benzyl-5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one?
The canonical SMILES for 1-benzyl-5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one is O=c1cc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2ccccc2)cc1Br.
What is the InChIKey of 1-benzyl-5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one?
The InChIKey is QPMINFYTWPYXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClF3NO/c20-15-11-25(10-12-5-2-1-3-6-12)16(9-17(15)26)13-7-4-8-14(18(13)21)19(22,23)24/h1-9,11H,10H2.
What are the key properties of 1-benzyl-5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one?
1-benzyl-5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one has a molecular weight of 442.66 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one is sourced from PubChem (CID 134565227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).