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50650-59-4 molecular structure
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4-(trifluoromethyl)-1,2-dihydropyridin-2-one

ChemBase ID: 804546
Molecular Formular: C6H4F3NO
Molecular Mass: 163.0972696
Monoisotopic Mass: 163.02449841
SMILES and InChIs

SMILES:
[nH]1c(=O)cc(cc1)C(F)(F)F
Canonical SMILES:
O=c1[nH]ccc(c1)C(F)(F)F
InChI:
InChI=1S/C6H4F3NO/c7-6(8,9)4-1-2-10-5(11)3-4/h1-3H,(H,10,11)
InChIKey:
IKHLLNMSMFVTLP-UHFFFAOYSA-N

Cite this record

CBID:804546 http://www.chembase.cn/molecule-804546.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethyl)-1,2-dihydropyridin-2-one
IUPAC Traditional name
4-(trifluoromethyl)-1H-pyridin-2-one
Synonyms
2(1H)-PYRIDINONE, 4-(TRIFLUOROMETHYL)-
CAS Number
50650-59-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21583 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21583 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.1565695  H Acceptors
H Donor LogD (pH = 5.5) 0.6245654 
LogD (pH = 7.4) 0.6179757  Log P 0.62465024 
Molar Refractivity 33.2598 cm3 Polarizability 11.386014 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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