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145947-94-0 molecular structure
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1-[4-(trifluoromethyl)pyridin-2-yl]ethan-1-one

ChemBase ID: 802221
Molecular Formular: C8H6F3NO
Molecular Mass: 189.1345496
Monoisotopic Mass: 189.04014848
SMILES and InChIs

SMILES:
C(=O)(C)c1nccc(c1)C(F)(F)F
Canonical SMILES:
CC(=O)c1nccc(c1)C(F)(F)F
InChI:
InChI=1S/C8H6F3NO/c1-5(13)7-4-6(2-3-12-7)8(9,10)11/h2-4H,1H3
InChIKey:
PCXNGQCPUYARKI-UHFFFAOYSA-N

Cite this record

CBID:802221 http://www.chembase.cn/molecule-802221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(trifluoromethyl)pyridin-2-yl]ethan-1-one
IUPAC Traditional name
1-[4-(trifluoromethyl)pyridin-2-yl]ethanone
Synonyms
1-[4-(TRIFLUOROMETHYL)PYRIDIN-2-YL]ETHANONE
CAS Number
145947-94-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18637 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18637 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.851481  H Acceptors
H Donor LogD (pH = 5.5) 1.5765265 
LogD (pH = 7.4) 1.5769148  Log P 1.5769197 
Molar Refractivity 39.9056 cm3 Polarizability 14.472372 Å3
Polar Surface Area 29.96 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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