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1215206-00-0 molecular structure
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1-benzyl-3-bromo-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

ChemBase ID: 290592
Molecular Formular: C13H9BrF3NO
Molecular Mass: 332.1158696
Monoisotopic Mass: 330.98196057
SMILES and InChIs

SMILES:
O=c1c(Br)cc(C(F)(F)F)cn1Cc1ccccc1
Canonical SMILES:
Brc1cc(cn(c1=O)Cc1ccccc1)C(F)(F)F
InChI:
InChI=1S/C13H9BrF3NO/c14-11-6-10(13(15,16)17)8-18(12(11)19)7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKey:
FIJNVJVKAFYPBW-UHFFFAOYSA-N

Cite this record

CBID:290592 http://www.chembase.cn/molecule-290592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-3-bromo-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
IUPAC Traditional name
1-benzyl-3-bromo-5-(trifluoromethyl)pyridin-2-one
Synonyms
1-Benzyl-3-bromo-5-(trifluoromethyl)pyridin-2(1H)-one
CAS Number
1215206-00-0
PubChem SID
180676123
PubChem CID
53217376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229809 Please log in.
Data Source Data ID
PubChem 53217376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.398293  LogD (pH = 7.4) 3.398293 
Log P 3.398293  Molar Refractivity 70.3784 cm3
Polarizability 25.443472 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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